18473 CML DOM 09261310112D 9 9 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 M END > 18473 > October 2011 > DTP/NCI DIS export via PP > 14047-53-1 > Consistent with Molecular Formula > C6H7NO2 > 125 $$$$ 65248 CML DOM 09261310112D 8 8 0 0 0 0 0 0 0 0999 V2000 5.1737 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.6357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -0.2544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 2.0538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 3.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 -0.2544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 1.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > 65248 > October 2011 > DTP/NCI DIS export via PP > 6846-35-1 > Consistent with Molecular Formula > C2H2N2S3 > 150 > Xanthane hydride > Xanthanohydrogen > Isoperthiocyanic acid > 5-Imino-1,2,4-dithiazolidine-3-thione > 1,2,4-Dithiazolidine-3-thione, 5-imino- > WLN: T5MYSSYJ BUS EUM > 3H-1,2,4-Dithiazole-3-thione, 5-amino- > 3H-1,2,4-Dithiazole-3-thione, 5-amino- $$$$ 173969 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.0304 1.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 1.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 3.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > 173969 > October 2011 > DTP/NCI DIS export via PP > 4649-09-6 > Consistent with Molecular Formula > C8H6N2O > 146 $$$$ 7950 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 M END > 7950 > October 2011 > DTP/NCI DIS export via PP > 1134-36-7 > Consistent with Molecular Formula > C12H11NO > 185 > 2-Amino-4-phenylphenol > 4-Biphenylol, 3-amino- > 2-Hydroxy-5-phenylaniline > 3-Amino-4-hydroxybiphenyl > Phenol, 2-amino-4-phenyl- > [1,1'-Biphenyl]-4-ol, 3-amino- $$$$ 12588 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1699 1.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 3.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 4.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 1.9041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 5.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 5.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 4.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0977 3.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 12588 > October 2011 > DTP/NCI DIS export via PP > 5410-16-2 > Consistent with Molecular Formula > C7H14N2S > 158 > 1-Butyl-2-imidazolidinethione > 2-Imidazolidinethione, 1-butyl- $$$$ 16646 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 16646 > October 2011 > DTP/NCI DIS export via PP > 13205-46-4 > Consistent with Molecular Formula > C10H12O3 > 180 $$$$ 23225 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > 23225 > October 2011 > DTP/NCI DIS export via PP > 10546-83-5 > Consistent with Molecular Formula > C8H16N2O > 156 $$$$ 29874 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 0.1349 5.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 6.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 5.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 3.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 3.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 6.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 6.9581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 8.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 8.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 5.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 29874 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H19NO2 > 185 $$$$ 37408 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -3.1330 0.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -3.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 -1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 -1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4567 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 2.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 M END > 37408 > October 2011 > DTP/NCI DIS export via PP > 6272-27-1 > Consistent with Molecular Formula > C8H6O4 > 166 > 6,7-Dihydroxycoumaranon > 6,7-Dihydroxycoumaranone > 6,7-Dihydroxy-3-coumaranone > 3(2H)-Benzofuranone, 6,7-dihydroxy- > 3(2H)-Benzofuranone, 6,7-dihydroxy- $$$$ 43512 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -5.2030 7.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 6.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 0.2680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3921 6.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0931 5.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6912 5.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0931 4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6912 4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3921 3.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 3.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 4.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 43512 > October 2011 > DTP/NCI DIS export via PP > 3671-00-9 > Consistent with Molecular Formula > C13H16N2 > 200 > Indole, 3-(1-methyl-3-pyrrolidinyl)- > 1H-Indole, 3-(1-methyl-3-pyrrolidinyl)- $$$$ 30041 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 M END > 30041 > October 2011 > DTP/NCI DIS export via PP > 7250-52-4 > Consistent with Molecular Formula > C7H8N2O > 136 $$$$ 75071 CML DOM 09261310112D 8 8 0 0 0 0 0 0 0 0999 V2000 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 M END > 75071 > October 2011 > DTP/NCI DIS export via PP > 19064-67-6 > Consistent with Molecular Formula > C4H3ClN2O > 131 > 3-Chloro-6-pyridazone > 6-Chloro-3(2H)pyridazinone > 3-Chloro-6-hydroxypyridazine > 3-Hydroxy-6-chloropyridazine > 6-Chloro-3-hydroxypyridazine > 3(2H)-Pyridazinone, 6-chloro- > 3(2H)-Pyridazinone, 6-chloro- $$$$ 200686 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9128 0.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 2.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8442 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9589 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 200686 > October 2011 > DTP/NCI DIS export via PP > 13435-22-8 > Consistent with Molecular Formula > C8H14N2 > 138 > 1H-Imidazole, 1-butyl-2-methyl- $$$$ 10427 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 3.6110 0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 -1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -6.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -6.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > 10427 > October 2011 > DTP/NCI DIS export via PP > 5418-24-6 > Consistent with Molecular Formula > C12H12O2 > 188 $$$$ 13213 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.2231 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 4 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 13213 > October 2011 > DTP/NCI DIS export via PP > 13535-92-7 > Consistent with Molecular Formula > C10H9N3O > 187 $$$$ 16873 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -9.6192 -3.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9274 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6155 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 -4.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > 16873 > October 2011 > DTP/NCI DIS export via PP > 4736-30-5 > Consistent with Molecular Formula > C11H10O3 > 190 $$$$ 27389 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 27389 > October 2011 > DTP/NCI DIS export via PP > 5466-89-7 > Consistent with Molecular Formula > C10H12O3 > 180 > U 0521 > Isobutyrophenone, 3',4'-dihydroxy- > 3',4'-Dihydroxy-2-methylpropiophenone > 3',4'-Dihydroxy-.alpha.-methylpropiophenone > Propiophenone, 3',4'-dihydroxy-.alpha.-methyl- > 1-Propanone, 1-(3,4-dihydroxyphenyl)-2-methyl- > Propiophenone, 3',4'-dihydroxy-2-methyl- $$$$ 31712 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 31712 > October 2011 > DTP/NCI DIS export via PP > 703-95-7 > Consistent with Molecular Formula > C5H3FN2O4 > 174 > FO > FOA > WR 152520 > ENT-26398 > NSC 31712 > Ro 2-9945 > 5-Fluoroorotate > Fluoroorotic acid > Orotic acid, 5-fluoro- > 1,2,3,6-Tetrahydro-2,6-dioxo-5-fluoro-4-pyrimidinecarboxylic acid > 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-5-fluoro- > WLN: T6VMVMJ EVQ FF > 4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo- > Orotic acid, 5-fluoro- > Orotic acid, 5-fluoro- > 5-Fluoroorotic acid > Orotic acid, 5-fluoro- > Orotic acid, 5-fluoro- $$$$ 37883 CML DOM 09261310112D 12 11 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 37883 > October 2011 > DTP/NCI DIS export via PP > 64037-65-6 > Consistent with Molecular Formula > C9H17NOS > 187 > Butanamide, 2-ethyl-2-(2-propenylthio)- $$$$ 43546 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5200 0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 -1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1894 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1894 2.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -1.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -0.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7874 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7874 2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -2.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 43546 > October 2011 > DTP/NCI DIS export via PP > 7251-53-8 > Consistent with Molecular Formula > C6H8N2O3 > 156 $$$$ 38968 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3750 2.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 38968 > October 2011 > DTP/NCI DIS export via PP > 140-31-8 > Consistent with Molecular Formula > C6H15N3 > 129 > Usaf do-46 > Aminoethylpiperazine > 1-Aminoethylpiperazine > 1-Piperazineethylamine > N-(Aminoethyl)piperazine > 1-(2-Aminoethyl)piperazine > N-(2-Aminoethyl)piperazine > N-(.beta.-Aminoethyl)piperazine > WLN: T6M DNTJ D2Z > N-Aminoethylpiperazine > 1-Piperazineethanamine > Piperazine, 1-(2-aminoethyl)- $$$$ 113532 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 113532 > October 2011 > DTP/NCI DIS export via PP > 17513-09-6 > Consistent with Molecular Formula > C8H7N3 > 145 $$$$ 679449 CML DOM 09261310112D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.1186 -6.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -6.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -4.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -6.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -5.4636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -4.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -1.7079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 -5.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 3 0 0 0 0 M END > 679449 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H8N4 > 136 > 1-Cyano-2,3,7-triaza-bicyclo[3.3.0]oct-2-ene $$$$ 10772 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -4.9749 -9.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 -8.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2249 -8.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -6.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -6.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -8.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -5.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -5.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -6.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -2.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -4.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 10772 > October 2011 > DTP/NCI DIS export via PP > 5415-76-9 > Consistent with Molecular Formula > C10H14N2O > 178 $$$$ 14767 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 M END > 14767 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H11N3OS > 185 > SKF 6003 > Ethioprim > 5-Pyrimidinemethanol, 4-amino-2-(ethylthio)- $$$$ 17796 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 17796 > October 2011 > DTP/NCI DIS export via PP > 875-67-2 > Consistent with Molecular Formula > C8H6N2S > 162 > 4-Cinnolinethiol $$$$ 27626 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.4591 -4.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -2.6905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -2.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -4.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -5.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -7.1905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 27626 > October 2011 > DTP/NCI DIS export via PP > 6334-90-3 > Consistent with Molecular Formula > C8H10N4S > 194 $$$$ 34012 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6011 4.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 5.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 3.0777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 4.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 4.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 34012 > October 2011 > DTP/NCI DIS export via PP > 52057-89-3 > Consistent with Molecular Formula > C6H11N3S > 157 $$$$ 40840 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 40840 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H8N4S > 156 $$$$ 43805 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -7.8373 0.7859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 -0.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 1.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3737 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 3.1675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.9228 3.9175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3247 3.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 1.2494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -1.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 0.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 6 1 7 -1 M END > 43805 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H8N6O2 > 184 $$$$ 42633 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7500 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 42633 > October 2011 > DTP/NCI DIS export via PP > 1802-20-6 > Consistent with Molecular Formula > C10H15N > 149 $$$$ 122276 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 122276 > October 2011 > DTP/NCI DIS export via PP > 20348-09-8 > Consistent with Molecular Formula > C7H6N2O2 > 150 $$$$ 4135 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -7.3761 3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3761 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6751 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6751 3.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 1.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 0.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -2.4155 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3511 -2.5723 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7246 -3.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 2 9 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 4135 > October 2011 > DTP/NCI DIS export via PP > 72430-94-5 > Consistent with Molecular Formula > C8H6N4O2 > 190 > 3-Nitro-5-(3-pyridyl)pyrazole > Pyrazole, 3-nitro-5-(3-pyridyl)- > Pyridine, 3-(5-nitro-1H-pyrazol-3-yl)- $$$$ 9441 CML DOM 09261310112D 14 13 0 0 0 0 0 0 0 0999 V2000 2.8363 1.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 1.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 1.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 0.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 3.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -3.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 13 14 1 0 0 0 0 M END > 9441 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C3H6N4O.C2H4O3 > 190 $$$$ 14771 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.1370 -3.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -8.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -3.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -1.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -5.0129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 -4.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -5.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -5.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -5.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -7.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 -8.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -6.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -8.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 5 16 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 M END > 14771 > October 2011 > DTP/NCI DIS export via PP > 4496-30-4 > Consistent with Molecular Formula > C11H6N2O2 > 198 $$$$ 18415 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7273 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 -0.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 2.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -2.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 2.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 3.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 18415 > October 2011 > DTP/NCI DIS export via PP > 68839-60-1 > Consistent with Molecular Formula > C11H13NO2 > 191 $$$$ 28011 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.8565 -6.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -1.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -6.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -5.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -7.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -2.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -1.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -4.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -4.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -5.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -4.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 -4.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 10 2 1 6 0 0 0 11 3 1 6 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 28011 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H18N2 > 154 $$$$ 34210 CML DOM 09261310112D 11 10 0 0 0 0 0 0 0 0999 V2000 5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 34210 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H19NO > 157 $$$$ 41331 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 41331 > October 2011 > DTP/NCI DIS export via PP > 6307-45-5 > Consistent with Molecular Formula > C8H13N3OS > 199 $$$$ 44680 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 -5.5712 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6692 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 44680 > October 2011 > DTP/NCI DIS export via PP > 6299-50-9 > Consistent with Molecular Formula > C9H17NO > 155 $$$$ 47881 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 47881 > October 2011 > DTP/NCI DIS export via PP > 2580-58-7 > Consistent with Molecular Formula > C5H11N3O2 > 145 $$$$ 123797 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 4.0173 2.5336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 3.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 4.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 3.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 4.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 4.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 1.3201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 4.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 5.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 123797 > October 2011 > DTP/NCI DIS export via PP > 89897-29-0 > Consistent with Molecular Formula > C7H10N4 > 150 $$$$ 4426 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -5.4707 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 4426 > October 2011 > DTP/NCI DIS export via PP > 5397-05-7 > Consistent with Molecular Formula > C9H13N5 > 191 $$$$ 9489 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 5.9462 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 M END > 9489 > October 2011 > DTP/NCI DIS export via PP > 1437-15-6 > Consistent with Molecular Formula > C12H10N2 > 182 $$$$ 15133 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -5.9461 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > 15133 > October 2011 > DTP/NCI DIS export via PP > 5463-17-2 > Consistent with Molecular Formula > C9H17NO2 > 171 $$$$ 19219 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 14 15 2 0 0 0 0 M END > 19219 > October 2011 > DTP/NCI DIS export via PP > 5444-92-8 > Consistent with Molecular Formula > C12H10N2O > 198 $$$$ 28837 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 28837 > October 2011 > DTP/NCI DIS export via PP > 57928-04-8 > Consistent with Molecular Formula > C11H15N > 161 $$$$ 34794 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.3716 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7987 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 -3.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 -0.0634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -2.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -2.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2253 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3400 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7666 -1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0784 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9637 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5371 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -0.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 34794 > October 2011 > DTP/NCI DIS export via PP > 4922-98-9 > Consistent with Molecular Formula > C8H8N4 > 160 > 1H-1,2,4-Triazole, 3-amino-5-phenyl- > 1H-1,2,4-Triazol-3-amine, 5-phenyl- $$$$ 42021 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 42021 > October 2011 > DTP/NCI DIS export via PP > 6308-33-4 > Consistent with Molecular Formula > C9H15N3S > 197 $$$$ 44819 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7500 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 4.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 4.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 2.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 M END > 44819 > October 2011 > DTP/NCI DIS export via PP > 6299-58-7 > Consistent with Molecular Formula > C8H13N3OS > 199 $$$$ 48231 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -4.4457 -2.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -3.7331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -6.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6592 -4.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 -6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -4.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -4.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -5.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -4.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 48231 > October 2011 > DTP/NCI DIS export via PP > 6638-46-6 > Consistent with Molecular Formula > C8H14N2 > 138 $$$$ 135857 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 2.8713 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 4.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 2.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 135857 > October 2011 > DTP/NCI DIS export via PP > 31309-40-7 > Consistent with Molecular Formula > C8H18N2 > 142 $$$$ 4936 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -5.1086 -6.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -6.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -3.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -8.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -4.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -5.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -6.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -6.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -3.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 3 7 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 4936 > October 2011 > DTP/NCI DIS export via PP > 5399-91-7 > Consistent with Molecular Formula > C6H7N5O > 165 $$$$ 11128 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 1.3201 1.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 1.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 4.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 2.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 1.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7113 0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7187 2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8297 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 11128 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H19N5 > 197 $$$$ 15776 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -5.5113 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1920 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1957 -4.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 -5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7322 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2650 -6.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 -5.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -6.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 -3.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 -1.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -4.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 15776 > October 2011 > DTP/NCI DIS export via PP > 948-65-2 > Consistent with Molecular Formula > C14H11N > 193 > Stabilizer I > 2-Phenylindole > 2-Phenyl-1H-indole > .alpha.-Phenylindole > 1H-Indole, 2-phenyl- > Indole, 2-phenyl- $$$$ 19848 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 5 1 0 0 0 0 2 12 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 19848 > October 2011 > DTP/NCI DIS export via PP > 4006-50-2 > Consistent with Molecular Formula > C12H16N2 > 188 $$$$ 29193 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6660 4.3855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 6.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 4.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 2.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 7.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 8.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 4.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 3.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 5.8855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 7.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 6.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 5.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 5.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 10 2 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 29193 > October 2011 > DTP/NCI DIS export via PP > 7390-60-5 > Consistent with Molecular Formula > C5H4N4S2 > 184 > Purine-2,8-dithiol $$$$ 34983 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 34983 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H17NO > 191 $$$$ 42028 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3095 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 M END > 42028 > October 2011 > DTP/NCI DIS export via PP > 6308-38-9 > Consistent with Molecular Formula > C5H6N2S2 > 158 > 2,4(1H,3H)-Pyrimidinedithione, 6-methyl- $$$$ 45117 CML DOM 09261310112D 13 15 0 0 0 0 0 0 0 0999 V2000 -6.5019 -2.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -2.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 -0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0689 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6670 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0689 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6670 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 -3.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -3.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 -2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 M END > 45117 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H19NO > 181 $$$$ 51787 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.3095 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > 51787 > October 2011 > DTP/NCI DIS export via PP > 2439-04-5 > Consistent with Molecular Formula > C9H7NO > 145 > 5-Isoquinolinol $$$$ 148304 CML DOM 09261310112D 9 8 0 0 0 0 0 0 0 0999 V2000 -6.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 148304 > October 2011 > DTP/NCI DIS export via PP > 32900-09-7 > Consistent with Molecular Formula > C6H12N2S > 144 > N-Allyl-N'-ethylthiourea > Urea, 1-allyl-3-ethyl-2-thio- $$$$ 5784 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 5784 > October 2011 > DTP/NCI DIS export via PP > 614-23-3 > Consistent with Molecular Formula > C8H8N2OS > 180 > Necacyl > Benzoylthiourea > N-Benzoylthiourea > 1-Benzoyl-2-thiourea > Benzamide, N-thiocarbamoyl- > WLN: SUYZMVR > Benzamide, N-(aminothioxomethyl)- > Urea, 1-benzoyl-2-thio- $$$$ 11141 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 11141 > October 2011 > DTP/NCI DIS export via PP > 826-54-0 > Consistent with Molecular Formula > C10H13NO > 163 $$$$ 16021 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -5.4391 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7381 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7381 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0371 0.7742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -2.2258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 -3.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -2.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 0.7742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 5 2 0 0 0 0 4 9 2 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 16021 > October 2011 > DTP/NCI DIS export via PP > 5437-33-2 > Consistent with Molecular Formula > C5H3Cl2NO > 164 > 3,5-Dichloro-2-pyridone > 2(1H)-Pyridone, 3,5-dichloro- > 2(1H)-Pyridinone, 3,5-dichloro- $$$$ 20559 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 1.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -7.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -9.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 M END > 20559 > October 2011 > DTP/NCI DIS export via PP > 5441-02-1 > Consistent with Molecular Formula > C9H11N3O2 > 193 $$$$ 29629 CML DOM 09261310112D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3201 1.6357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 4.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 1.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 1.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 29629 > October 2011 > DTP/NCI DIS export via PP > 3484-91-1 > Consistent with Molecular Formula > C5H9NOS2 > 163 $$$$ 35534 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 2.3236 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -0.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 35534 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H3N5O3 > 181 $$$$ 42774 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3750 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 8.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 8.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 7.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 6.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > 42774 > October 2011 > DTP/NCI DIS export via PP > 6302-13-2 > Consistent with Molecular Formula > C11H12N2 > 172 $$$$ 45641 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -7.1577 1.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 -2.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 1.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 3.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -0.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 -0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 -0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 5.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 6.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4567 6.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 4.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 3.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 45641 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H10N6 > 190 $$$$ 54260 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 4.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 54260 > October 2011 > DTP/NCI DIS export via PP > 644-40-6 > Consistent with Molecular Formula > C5H6N6 > 150 $$$$ 149877 CML DOM 09261310112D 9 9 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 M END > 149877 > October 2011 > DTP/NCI DIS export via PP > 3174-02-5 > Consistent with Molecular Formula > C7H10N2 > 122 $$$$ 7606 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 1.8875 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 2.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -3.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 0.8330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -1.0696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 1.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 0.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -0.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 7606 > October 2011 > DTP/NCI DIS export via PP > 97-59-6 > Consistent with Molecular Formula > C4H6N4O3 > 158 > Alantan > Sebical > Allantol > ALLANTOIN > Cordianine > Glyoxyldiureid > Glyoxyldiureide > 5-Ureidohydantoin > AVC/Dienestrolcream > Hydantoin, 5-ureido- > Urea, (2,5-dioxo-4-imidazolidinyl)- > Allantoin $$$$ 11470 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 2.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 M END > 11470 > October 2011 > DTP/NCI DIS export via PP > 1135-32-6 > Consistent with Molecular Formula > C12H10N2 > 182 > 1,2-Di-4-pyridylethene > 4,4'-Vinylenedipyridine > 1,2-Bis(4-pyridyl)ethylene > 4-(4-Pyridylvinyl)pyridine > WLN: T6NJ D1U1- DT6NJ > Pyridine, 4,4'-(1,2-ethenediyl)bis- > Pyridine, 4,4'-vinylenedi- $$$$ 16162 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -6.1135 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 16162 > October 2011 > DTP/NCI DIS export via PP > 89-50-9 > Consistent with Molecular Formula > C9H11NO2 > 165 > N-Ethylanthranilic acid > Benzoic acid, 2-(ethylamino)- > Anthranilic acid, N-ethyl- $$$$ 22847 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.6951 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -3.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 -3.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -2.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -4.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -3.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 -5.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 22847 > October 2011 > DTP/NCI DIS export via PP > 4854-46-0 > Consistent with Molecular Formula > C8H13NO3 > 171 $$$$ 29851 CML DOM 09261310112D 10 11 0 0 0 0 0 0 0 0999 V2000 0.6227 1.5904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -0.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 0.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 1.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 M END > 29851 > October 2011 > DTP/NCI DIS export via PP > 91982-68-2 > Consistent with Molecular Formula > C7H9NOS > 155 > 2H-Cyclopenta[d]thiazol-2-one, 3,4,5,6-tetrahydro-3-methyl- $$$$ 35679 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 0.2745 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END > 35679 > October 2011 > DTP/NCI DIS export via PP > 230-46-6 > Consistent with Molecular Formula > C12H8N2 > 180 $$$$ 43013 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -5.7215 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -6.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 43013 > October 2011 > DTP/NCI DIS export via PP > 6310-04-9 > Consistent with Molecular Formula > C6H8N2S2 > 172 $$$$ 45719 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -8.3195 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 45719 > October 2011 > DTP/NCI DIS export via PP > 6632-63-9 > Consistent with Molecular Formula > C5H5ClN2OS > 177 $$$$ 46273 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.0501 -2.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -4.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3001 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4491 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4491 -4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -6.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 46273 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H18O3 > 198 $$$$ 55573 CML DOM 09261310112D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.4755 2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 55573 > October 2011 > DTP/NCI DIS export via PP > 65591-48-2 > Consistent with Molecular Formula > C8H13NO3 > 171 $$$$ 60373 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 60373 > October 2011 > DTP/NCI DIS export via PP > 15770-38-4 > Consistent with Molecular Formula > C11H21NO > 183 > 1-Hexanoylpiperidine > N-Hexanoyl(piperidine) > Piperidine, 1-(1-oxohexyl)- > Piperidine, 1-hexanoyl- $$$$ 63311 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 63311 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H19N > 189 $$$$ 73482 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 73482 > October 2011 > DTP/NCI DIS export via PP > 229-87-8 > Consistent with Molecular Formula > C13H9N > 179 > 6-Phenanthridine > Benzo[c]quinoline > 5-Azaphenanthrene > 9-Azaphenanthrene > 3,4-Benzoquinoline > 3,4-Benzoisoquinoline > Phenanthridine > Phenanthridine $$$$ 79010 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 6.2207 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 2.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 79010 > October 2011 > DTP/NCI DIS export via PP > 4919-15-7 > Consistent with Molecular Formula > C9H11N3 > 161 > s-Triazolo[4,3-a]pyridine, 3,5,7-trimethyl- $$$$ 83345 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.5221 5.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 8.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 10.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 6.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 5 17 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 83345 > October 2011 > DTP/NCI DIS export via PP > 4875-39-2 > Consistent with Molecular Formula > C12H13N3 > 199 $$$$ 93260 CML DOM 09261310112D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.2745 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 93260 > October 2011 > DTP/NCI DIS export via PP > 32833-36-6 > Consistent with Molecular Formula > C9H19NO > 157 $$$$ 102509 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -5.5712 2.3505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 10 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 102509 > October 2011 > DTP/NCI DIS export via PP > 57797-97-4 > Consistent with Molecular Formula > C9H6ClNO > 180 $$$$ 109528 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 109528 > October 2011 > DTP/NCI DIS export via PP > 76315-61-2 > Consistent with Molecular Formula > C10H13NO3 > 195 $$$$ 47496 CML DOM 09261310112D 12 11 0 0 0 0 0 0 0 0999 V2000 4.5000 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.6135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -5.9126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -5.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -4.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -7.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 47496 > October 2011 > DTP/NCI DIS export via PP > 4041-95-6 > Consistent with Molecular Formula > C9H20N2S > 188 > 1,3-Di-tert-butylthiourea > N,N'-Di-tert-butylthiourea > 1,3-Di-tert-butyl-2-thiourea > Thiourea, N,N'-bis(1,1-dimethylethyl)- > Urea, 1,3-di-tert-butyl-2-thio- $$$$ 53506 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3750 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 53506 > October 2011 > DTP/NCI DIS export via PP > 6938-06-3 > Consistent with Molecular Formula > C10H13NO2 > 179 > Ba 2674 > Butyl nicotinate > Nicotinic acid butyl ester > WLN: T6NJ CVO4 > 3-Pyridinecarboxylic acid, butyl ester > Nicotinic acid, butyl ester $$$$ 60377 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2754 2.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 2.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 4.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4404 5.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9817 4.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0964 3.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 60377 > October 2011 > DTP/NCI DIS export via PP > 3389-56-8 > Consistent with Molecular Formula > C10H19NO > 169 $$$$ 63314 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 63314 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H19N > 189 $$$$ 75585 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -7.6283 -0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 -2.3899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3202 -3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 M END > 75585 > October 2011 > DTP/NCI DIS export via PP > 7697-46-3 > Consistent with Molecular Formula > C11H9NO > 171 $$$$ 79582 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 0.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.9462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7500 4.6471 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 7 -1 8 1 M END > 79582 > October 2011 > DTP/NCI DIS export via PP > 6141-98-6 > Consistent with Molecular Formula > C12H8N2O > 196 > Benzocinnoline N-oxide > Benzo[c]cinnoline 5-oxide > Benzo[c]cinnoline N-oxide > Benzo[c]cinnoline, N-oxide > Benzo[c]cinnoline, 5-oxide > Benzo[c]cinnoline, 5-oxide $$$$ 84200 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 84200 > October 2011 > DTP/NCI DIS export via PP > 17596-11-1 > Consistent with Molecular Formula > C10H19NO > 169 $$$$ 96979 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7471 1.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8297 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2563 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6829 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 96979 > October 2011 > DTP/NCI DIS export via PP > 71888-57-8 > Consistent with Molecular Formula > C9H16N2 > 152 > 1-Pyrrolidinevaleronitrile $$$$ 104969 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 104969 > October 2011 > DTP/NCI DIS export via PP > 17326-18-0 > Consistent with Molecular Formula > C9H7ClN2O > 195 $$$$ 62840 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 62840 > October 2011 > DTP/NCI DIS export via PP > 26872-84-4 > Consistent with Molecular Formula > C9H17NO2 > 171 $$$$ 48422 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 7 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 M END > 48422 > October 2011 > DTP/NCI DIS export via PP > 5386-23-2 > Consistent with Molecular Formula > C11H11NO > 173 $$$$ 54834 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -7.0655 -1.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -1.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5427 0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5785 1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -2.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 M END > 54834 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H19NO > 181 $$$$ 60530 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 -5.6563 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 M END > 60530 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C4H5N7 > 151 $$$$ 64952 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.7141 -6.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -3.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -7.8151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -2.9655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -6.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -4.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 64952 > October 2011 > DTP/NCI DIS export via PP > 3680-69-1 > Consistent with Molecular Formula > C6H4ClN3 > 154 $$$$ 75786 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -3.2626 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 2.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 75786 > October 2011 > DTP/NCI DIS export via PP > 826-85-7 > Consistent with Molecular Formula > C9H9N3 > 159 > 1-Phenyl-5-aminopyrazole > 5-Amino-1-phenylpyrazole > 1H-Pyrazol-5-amine, 1-phenyl- > Pyrazole, 5-amino-1-phenyl- $$$$ 80807 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -5.6644 5.5420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7663 4.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0782 5.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 80807 > October 2011 > DTP/NCI DIS export via PP > 19789-91-4 > Consistent with Molecular Formula > C7H6N2O3S > 198 $$$$ 85331 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0490 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 2.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 85331 > October 2011 > DTP/NCI DIS export via PP > 1195-67-1 > Consistent with Molecular Formula > C6H16N3OP > 177 > 1-Aziridinylbis(dimethylamino)phosphine oxide > p-1-Aziridinyl-N,N,N',N'-tetramethylphosphine oxide > P-1-Aziridinyl-N,N,N',N'-tetramethylphosphonic diamide > P-1-Aziridinyl-N,N,N',N'-tetramethylaminophosphine oxide > Phosphonic diamide, P-1-aziridinyl-N,N,N',N'-tetramethyl- > Phosphonic diamide, P-1-aziridinyl-N,N,N',N'-tetramethyl- $$$$ 97090 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.6145 3.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 5.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 4.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 6.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 3.5112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 4.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 5.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 6.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 3.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 5.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 8.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > 97090 > October 2011 > DTP/NCI DIS export via PP > 35186-69-7 > Consistent with Molecular Formula > C5H5N5O > 151 > 7-Amino-s-triazolo[1,5-a]pyrimidin-5(4H)-one > s-Triazolo[1,5-a]pyrimidin-5(4H)-one, 7-amino- > 4,5-Dihydro-7-amino-5-oxo-S-triazolo[1,5-a]pyrimidine > [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-amino- $$$$ 106045 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.2954 -0.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 -3.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -4.4871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0583 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4957 -1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5321 -2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 -4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -4.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -1.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 106045 > October 2011 > DTP/NCI DIS export via PP > 72031-11-9 > Consistent with Molecular Formula > C9H17NO3 > 187 $$$$ 41833 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -5.7215 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 M END > 41833 > October 2011 > DTP/NCI DIS export via PP > 3977-29-5 > Consistent with Molecular Formula > C5H7N3O > 125 > Superacyl > Superacil > Mecytosine > 6-Methylisocytosine > 4-Methylisocytosine > 2-Amino-6-methylpyrimidin-4-ol > 4(1H)-Pyrimidinone, 2-amino-6-methyl- > 4(1H)-Pyrimidinone, 2-amino-6-methyl- $$$$ 49252 CML DOM 09261310112D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.4910 5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 6.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 6.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 5.2014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 3.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 3.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 49252 > October 2011 > DTP/NCI DIS export via PP > 6601-20-3 > Consistent with Molecular Formula > C7H12N2S > 156 > ALLYL THIOUREA > Diallylthiourea > 1,3-Diallylthiourea > N,N'-Diallylthiourea > Bisallylthiocarbamide > 1,3-Diallyl-2-thiourea > N,N'-Bis-allylthiourea > 1,1,3-Triallyl-2-thiourea > 2-Thio-1,1,3-triallylurea > Urea, 2-thio-1,1,3-triallyl- > WLN: 1U2MYUS&M2U1 > Thiourea, N,N'-di-2-propenyl- > Urea, 1,3-diallyl-2-thio- $$$$ 55957 CML DOM 09261310112D 16 15 0 0 0 0 0 0 0 0999 V2000 5.5245 -2.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 -2.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 1.5735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 55957 > October 2011 > DTP/NCI DIS export via PP > 6951-82-2 > Consistent with Molecular Formula > C8H10N2O4 > 198 $$$$ 60548 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5520 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 0.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 1.0988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -1.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 1.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 0.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > 60548 > October 2011 > DTP/NCI DIS export via PP > 6628-19-9 > Consistent with Molecular Formula > C5H5NO4S > 175 $$$$ 66241 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 3.2988 4.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 2.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 3.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7266 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9135 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5116 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5116 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9135 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 66241 > October 2011 > DTP/NCI DIS export via PP > 1706-26-9 > Consistent with Molecular Formula > C12H12N2O > 200 $$$$ 75846 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9462 3.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 3.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 5.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 6.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 5.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 3.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 6.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 7.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4282 5.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 3.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 6.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 75846 > October 2011 > DTP/NCI DIS export via PP > 84100-51-6 > Consistent with Molecular Formula > C7H15N3O > 157 $$$$ 81462 CML DOM 09261310112D 13 15 0 0 0 0 0 0 0 0999 V2000 5.4391 0.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 -0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 0.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -1.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 2.9758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 M END > 81462 > October 2011 > DTP/NCI DIS export via PP > 10553-85-2 > Consistent with Molecular Formula > C9H18N4 > 182 > Dodecahydro-1,4,7,9b-tetrazaphenalin > Dodecahydro-1,4,7,9b-tetraazaphenalene > 1,4,7,9B-Tetraazaphenalene, dodecahydro- > WLN: T666 1A M BNM GM KMTJ > 1,4,7,9b-Tetraazaphenalene, dodecahydro- > 1,4,7,9b-Tetraazaphenalene, dodecahydro- $$$$ 88882 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -4.6471 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 5 1 0 0 0 0 2 12 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M END > 88882 > October 2011 > DTP/NCI DIS export via PP > 528-71-2 > Consistent with Molecular Formula > C12H8N2O > 196 > Pyoxanthose > Hemipyocyanin > Hemipyocyanine > 1-Hydroxyphenazine > Phenazine, 1-hydroxy- > .alpha.-Hydroxyphenazine > 1-Hydroxy-5,10-diazaanthracene > 1-Phenazinol > 1-Phenazinol $$$$ 97104 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -3.8817 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 3 10 2 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 97104 > October 2011 > DTP/NCI DIS export via PP > 73688-72-9 > Consistent with Molecular Formula > C10H12N2S > 192 > 5,6-Dimethyl-2-mercaptomethylbenzimidazole > Benzimidazole-2-methanethiol, 5,6-dimethyl- > Benzimidazole, 5,6-dimethyl-2-mercaptomethyl- > WLN: T56 BM DNJ C1SH G1 H1 > 1H-Benzimidazole-2-methanethiol, 5,6-dimethyl- $$$$ 106261 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -8.5442 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 106261 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H13NO2 > 179 $$$$ 16631 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 16631 > October 2011 > DTP/NCI DIS export via PP > 99-50-3 > Consistent with Molecular Formula > C7H6O4 > 154 > 3,4-Dihydroxybenzoic acid > 4-Carboxy-1,2-dihydroxybenzene > Benzoic acid, 3,4-dihydroxy- > Protocatechuic acid $$$$ 50751 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 6.8702 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 M END > 50751 > October 2011 > DTP/NCI DIS export via PP > 26148-42-5 > Consistent with Molecular Formula > C11H10N2O > 186 $$$$ 56914 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -6.1202 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 56914 > October 2011 > DTP/NCI DIS export via PP > 6947-27-9 > Consistent with Molecular Formula > C6H8N4O3 > 184 $$$$ 62129 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -1.0352 -2.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -4.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -2.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -4.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 -4.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -4.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -6.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -6.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 -6.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 -7.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -7.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9800 -6.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 M END > 62129 > October 2011 > DTP/NCI DIS export via PP > 6972-56-1 > Consistent with Molecular Formula > C11H8N2O > 184 $$$$ 67307 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -6.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 67307 > October 2011 > DTP/NCI DIS export via PP > 6967-58-4 > Consistent with Molecular Formula > C7H10N2S2 > 186 $$$$ 77422 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -6.7697 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 77422 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H12N2O2S > 200 $$$$ 82769 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 82769 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H8N2O2S > 172 $$$$ 89720 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0245 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 89720 > October 2011 > DTP/NCI DIS export via PP > 3724-19-4 > Consistent with Molecular Formula > C8H9NO2 > 151 > 3-Pyridinepropionic acid $$$$ 97538 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -8.3817 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.2626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 97538 > October 2011 > DTP/NCI DIS export via PP > 55100-03-3 > Consistent with Molecular Formula > C9H19NO > 157 $$$$ 108655 CML DOM 09261310112D 12 11 0 0 0 0 0 0 0 0999 V2000 -2.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 6.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 4.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 108655 > October 2011 > DTP/NCI DIS export via PP > 80017-20-5 > Consistent with Molecular Formula > C10H17NO > 167 $$$$ 20586 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 20586 > October 2011 > DTP/NCI DIS export via PP > 6976-08-5 > Consistent with Molecular Formula > C8H12N6 > 192 $$$$ 50858 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 3.1604 3.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 2.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 1.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 3.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 2.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9926 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9926 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -1.2773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END > 50858 > October 2011 > DTP/NCI DIS export via PP > 6327-45-3 > Consistent with Molecular Formula > C9H14N2O2 > 182 $$$$ 57741 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 2 7 1 0 0 0 0 3 9 2 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 M END > 57741 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10N4 > 174 $$$$ 62318 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -7.4714 3.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 5.9428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 1.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 4.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 3.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4714 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 62318 > October 2011 > DTP/NCI DIS export via PP > 90953-36-9 > Consistent with Molecular Formula > C8H10N4S > 194 > 9H-Purine-6-thiol, 9-isopropyl- > 6H-Purine-6-thione, 1,9-dihydro-9-(1-methylethyl)- $$$$ 68657 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -5.5209 -5.7008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -3.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -1.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -3.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -4.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -5.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -6.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -5.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -4.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -6.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 -7.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7746 -8.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 -6.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -4.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 68657 > October 2011 > DTP/NCI DIS export via PP > 3220-56-2 > Consistent with Molecular Formula > C10H14N2O > 178 $$$$ 77913 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -2.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -5.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -5.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 -6.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -7.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -7.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -6.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 77913 > October 2011 > DTP/NCI DIS export via PP > 4105-21-9 > Consistent with Molecular Formula > C13H10N2 > 194 $$$$ 83076 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9240 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 83076 > October 2011 > DTP/NCI DIS export via PP > 29681-45-6 > Consistent with Molecular Formula > C8H9NO2 > 151 $$$$ 91438 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 91438 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10N2O3 > 194 $$$$ 99756 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1175 1.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 -2.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -1.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 1.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 0.6856 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1169 1.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5135 -0.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > 99756 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H8N2O4 > 196 $$$$ 109176 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5881 4.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 3.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 1.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 5.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 5.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 4.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 4.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0977 3.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 5.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 109176 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H8N4O2 > 168 $$$$ 40817 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -6.0671 -5.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -5.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -7.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 -8.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3661 -7.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3661 -5.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6651 -8.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -6.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 -4.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -3.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 40817 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H19NO > 193 $$$$ 51093 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 5.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 7.7663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 8.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 6.7791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 8.0782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 51093 > October 2011 > DTP/NCI DIS export via PP > 92334-68-4 > Consistent with Molecular Formula > C5H4N6O2 > 180 $$$$ 57890 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 57890 > October 2011 > DTP/NCI DIS export via PP > 7399-91-9 > Consistent with Molecular Formula > C8H10N4O2 > 194 $$$$ 62511 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 62511 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H14O5 > 190 $$$$ 70717 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 4.2721 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 1.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 0.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 0.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -1.9906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 -0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 70717 > October 2011 > DTP/NCI DIS export via PP > 5528-58-5 > Consistent with Molecular Formula > C7H7N3S > 165 $$$$ 78609 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8238 3.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 1.7594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 4.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 3.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7922 2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2187 3.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 78609 > October 2011 > DTP/NCI DIS export via PP > 4100-29-2 > Consistent with Molecular Formula > C5H7N3O2S > 173 $$$$ 83237 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4331 2.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 3.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 6.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 7.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 5.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8337 7.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 5.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3468 6.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 5.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 4.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 83237 > October 2011 > DTP/NCI DIS export via PP > 51135-96-7 > Consistent with Molecular Formula > C12H17NO > 191 $$$$ 92264 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -7.3894 -6.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9918 -2.7112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9918 -6.0817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -7.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -2.8964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -5.1464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1050 -4.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -5.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -3.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3894 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 92264 > October 2011 > DTP/NCI DIS export via PP > 1489-01-6 > Consistent with Molecular Formula > C8H8N4O > 176 $$$$ 100729 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 4.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 4.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 11 2 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 M END > 100729 > October 2011 > DTP/NCI DIS export via PP > 1008-65-7 > Consistent with Molecular Formula > C8H6N2O2 > 162 > Viodor > JL 512 > Hypnazol > Eudormil > J. L. 512 > Fenadiazol > Fenadiazole > o-1,3,4-Oxadiazol-2-ylphenol > 2-(1,3,4-Oxadiazol-2-yl)phenol > 2-(o-Hydroxyphenyl)-1,3,4-oxadiazole > 1,3,4-Oxadiazole, 2-(o-hydroxyphenyl)- > Phenol, 2-(1,3,4-oxadiazol-2-yl)- > Phenol, o-1,3,4-oxadiazol-2-yl- $$$$ 109231 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 9 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 8 10 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 109231 > October 2011 > DTP/NCI DIS export via PP > 10350-10-4 > Consistent with Molecular Formula > C9H11NO4 > 197 > 3-Pyridinecarboxylic acid, 1,2-dihydro-4-hydroxy-6-methyl-2-oxo-, ethyl ester $$$$ 42231 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.6490 8.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 4.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 6.8699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 6.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 6.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 6.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 4.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 8.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 2.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 42231 > October 2011 > DTP/NCI DIS export via PP > 6302-54-1 > Consistent with Molecular Formula > C11H22N2 > 182 $$$$ 55459 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7500 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55459 > October 2011 > DTP/NCI DIS export via PP > 6623-88-7 > Consistent with Molecular Formula > C6H9ClN4O > 189 $$$$ 60239 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 60239 > October 2011 > DTP/NCI DIS export via PP > 6627-85-6 > Consistent with Molecular Formula > C11H12O3 > 192 $$$$ 62609 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -5.2838 2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 1.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6120 -0.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -2.5609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -2.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -3.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6157 2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1157 2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8657 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6157 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8657 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1157 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 62609 > October 2011 > DTP/NCI DIS export via PP > 2208-59-5 > Consistent with Molecular Formula > C12H9N3 > 195 $$$$ 72292 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -4.4822 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -3.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -3.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -5.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -5.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -5.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3837 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -5.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8924 -4.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1043 -7.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 -6.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4809 -6.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 2 0 0 0 0 M END > 72292 > October 2011 > DTP/NCI DIS export via PP > 487-03-6 > Consistent with Molecular Formula > C12H10N2O > 198 > Harmol > 9H-Pyrido[3,4-b]indol-7-ol, 1-methyl- > 9H-Pyrido[3,4-b]indol-7-ol, 1-methyl- $$$$ 78999 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 5.2380 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 2.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 2.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 0.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 1.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -0.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.7412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2380 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4880 1.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4880 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7380 0.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 78999 > October 2011 > DTP/NCI DIS export via PP > 64679-65-8 > Consistent with Molecular Formula > C5H7N3O2S > 173 $$$$ 83339 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 2.7814 6.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 9.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 8.0560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 7.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 6.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 5.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 7.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 5.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 9.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 3.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 10.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 83339 > October 2011 > DTP/NCI DIS export via PP > 1673-44-5 > Consistent with Molecular Formula > C9H9N3O2 > 191 $$$$ 92753 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8178 -3.9788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 -0.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -2.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0812 -3.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 1.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 1.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 M END > 92753 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H13N3OS > 187 $$$$ 102025 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 102025 > October 2011 > DTP/NCI DIS export via PP > 53939-85-8 > Consistent with Molecular Formula > C9H14N2OS > 198 $$$$ 109292 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 3 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 M END > 109292 > October 2011 > DTP/NCI DIS export via PP > 20851-32-5 > Consistent with Molecular Formula > C10H6O2 > 158 $$$$ 82339 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 5.2145 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 0.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2141 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4421 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 3.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 2.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 3.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 2.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > 82339 > October 2011 > DTP/NCI DIS export via PP > 13022-80-5 > Consistent with Molecular Formula > C11H15N3 > 189 > 4-(1,5-Diazabicyclo[3.2.1]oct-8-yl)pyridine > WLN: T56 A BN ENTJ A- DT6NJ > 1,5-Diazabicyclo[3.2.1]octane, 8-(4-pyridyl)- $$$$ 109813 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.4224 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 M END > 109813 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H13NO > 187 $$$$ 122131 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 1.1082 7.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 7.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 9.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 2.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 122131 > October 2011 > DTP/NCI DIS export via PP > 2598-30-3 > Consistent with Molecular Formula > C10H7NO2 > 173 $$$$ 134577 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7500 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 134577 > October 2011 > DTP/NCI DIS export via PP > 32405-64-4 > Consistent with Molecular Formula > C9H12N2O > 164 $$$$ 150982 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1846 -5.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -6.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -8.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -7.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -10.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -8.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -10.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -7.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -10.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -4.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -4.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -3.6436 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8109 -3.6436 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5609 -2.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 150982 > October 2011 > DTP/NCI DIS export via PP > 14255-18-6 > Consistent with Molecular Formula > C10H8N2O2 > 188 $$$$ 156571 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5263 -3.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -7.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -5.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -6.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -5.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -1.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 -4.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 156571 > October 2011 > DTP/NCI DIS export via PP > 3637-11-4 > Consistent with Molecular Formula > C9H17NO2 > 171 > 4-Piperidinone, 1-hydroxy-2,2,6,6-tetramethyl- > 4-Piperidone, 1-hydroxy-2,2,6,6-tetramethyl- $$$$ 169458 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6937 3.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 1.7704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 4.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 4.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 6.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9803 8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 5.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 3.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 6.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 9.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4803 8.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 3 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 169458 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H11NO2S > 185 $$$$ 195031 CML DOM 09261310112D 13 12 0 0 0 0 0 0 0 0999 V2000 -1.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 195031 > October 2011 > DTP/NCI DIS export via PP > 14313-85-0 > Consistent with Molecular Formula > C11H23NO > 185 $$$$ 276369 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -6.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 1.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 -0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 276369 > October 2011 > DTP/NCI DIS export via PP > 71848-03-8 > Consistent with Molecular Formula > C8H10N2O3 > 182 > Carbamic acid, ethyl-, 1,2-dihydro-2-oxo-3-pyridinyl ester $$$$ 303244 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 10 11 1 0 0 0 0 14 15 3 0 0 0 0 M END > 303244 > October 2011 > DTP/NCI DIS export via PP > 73318-20-4 > Consistent with Molecular Formula > C12H13N3 > 199 $$$$ 335649 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 2.2500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 M END > 335649 > October 2011 > DTP/NCI DIS export via PP > 68384-31-6 > Consistent with Molecular Formula > C5H6N6O > 166 $$$$ 109885 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 109885 > October 2011 > DTP/NCI DIS export via PP > 2045-25-2 > Consistent with Molecular Formula > C7H11N5O > 181 > 2-Amino-4-morpholino-s-triazine > s-Triazine, 2-amino-4-morpholino- > 1,3,5-Triazin-2-amine, 4-(4-morpholinyl)- $$$$ 123458 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 5.2040 2.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 5.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 4.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 5.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 3.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 5.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 4.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 2.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 2.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 M END > 123458 > October 2011 > DTP/NCI DIS export via PP > 256-96-2 > Consistent with Molecular Formula > C14H11N > 193 > Iminostilbene > Dibenz[b,f]azepine > 2,2'-Iminostilbene > Stilbene, 2,2'-imino- > 2,3,6,7-Dibenzazepine > 5H-Dibenzo[b,f]azepine > 5-Azadibenzo[a,e]cycloheptatriene > 5H-Dibenz[b,f]azepine > 5H-Dibenz[b,f]azepine $$$$ 134580 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 1.5736 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 M END > 134580 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H9NO3 > 167 $$$$ 151901 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.3481 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 3 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > 151901 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H11NO2 > 189 $$$$ 160005 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.8505 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8913 4.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 5.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 6.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2032 5.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 160005 > October 2011 > DTP/NCI DIS export via PP > 10002-37-6 > Consistent with Molecular Formula > C9H16N2O > 168 $$$$ 169566 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 0.7500 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 3.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 M END > 169566 > October 2011 > DTP/NCI DIS export via PP > 56488-16-5 > Consistent with Molecular Formula > C6H5N3S > 151 > Imidazo[1,5-a]pyrazine-3-thiol $$$$ 203065 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 5.1364 2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 2.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 3.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 3 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 203065 > October 2011 > DTP/NCI DIS export via PP > 51165-02-7 > Consistent with Molecular Formula > C13H21N > 191 $$$$ 278741 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -4.4628 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 4.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 3.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 7.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 3.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 9.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 M END > 278741 > October 2011 > DTP/NCI DIS export via PP > 56543-80-7 > Consistent with Molecular Formula > C9H11N3O > 177 $$$$ 303603 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0594 -3.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -5.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -3.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -5.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -4.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -1.1346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0493 -2.0599 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3861 -6.8958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5893 -8.1666 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8851 -6.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 2.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 4 6 1 7 -1 8 1 9 -1 M END > 303603 > October 2011 > DTP/NCI DIS export via PP > 19561-70-7 > Consistent with Molecular Formula > C7H8N2O5 > 200 > Nifuratrone > N-(2-Hydroxyethyl)-.alpha.-(5-nitro-2-furyl)nitrone > Ethanol, 2-[[(5-nitro-2-furanyl)methylene]amino]-, N-oxide > Nitrone, N-(2-hydroxyethyl)-.alpha.-(5-nitro-2-furyl)- $$$$ 338205 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7500 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 338205 > October 2011 > DTP/NCI DIS export via PP > 50681-26-0 > Consistent with Molecular Formula > C5H3ClN2O3 > 175 $$$$ 111107 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.5221 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 111107 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H12N2OS > 184 $$$$ 125197 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 125197 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H11N5O > 193 $$$$ 134784 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.5661 4.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 6.5509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 6.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 5.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 4.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 2.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 4.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 4.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 2.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 4.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 M END > 134784 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H14O3 > 182 $$$$ 152632 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 0.6168 1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 -1.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.6963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -1.3565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -0.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -3.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 2.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 152632 > October 2011 > DTP/NCI DIS export via PP > 4115-25-7 > Consistent with Molecular Formula > C6H10N2O2S > 174 $$$$ 162915 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.1332 -8.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -6.4633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -2.1836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -8.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -7.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -5.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -6.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -6.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -6.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -8.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -9.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 162915 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H7N5 > 197 $$$$ 173101 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -4.6471 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 173101 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H11N3O2 > 193 $$$$ 206630 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -5.5607 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -4.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6213 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1213 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1213 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6213 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1213 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 206630 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H16N2O2 > 172 $$$$ 279834 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 8 9 3 0 0 0 0 13 14 3 0 0 0 0 M END > 279834 > October 2011 > DTP/NCI DIS export via PP > 1539-51-1 > Consistent with Molecular Formula > C11H13N3 > 187 $$$$ 303800 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1646 5.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 4.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 1.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 5.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 6.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 7.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 8.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 9.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 7.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 303800 > October 2011 > DTP/NCI DIS export via PP > 52898-06-3 > Consistent with Molecular Formula > C7H9NO4 > 171 $$$$ 339578 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9463 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4098 -3.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9463 -2.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8280 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 339578 > October 2011 > DTP/NCI DIS export via PP > 65795-37-1 > Consistent with Molecular Formula > C10H9N5 > 199 $$$$ 116565 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 M END > 116565 > October 2011 > DTP/NCI DIS export via PP > 18903-23-6 > Consistent with Molecular Formula > C6H5N3O3S > 199 $$$$ 127216 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5202 -2.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -0.9718 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.9994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 0.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -0.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 127216 > October 2011 > DTP/NCI DIS export via PP > 38362-23-1 > Consistent with Molecular Formula > C3H6N4S2 > 162 > 1,2,4-Thiadiazole, 5-hydrazino-3-(methylthio)- > 1,2,4-Thiadiazol-5(2H)-one, 3-(methylthio)-, hydrazone $$$$ 134785 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.4758 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 0.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -2.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -3.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -2.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 134785 > October 2011 > DTP/NCI DIS export via PP > 17951-87-0 > Consistent with Molecular Formula > C11H19NO2 > 197 $$$$ 154316 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > 154316 > October 2011 > DTP/NCI DIS export via PP > 41996-00-3 > Consistent with Molecular Formula > C4H3N5O2 > 153 $$$$ 163104 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 163104 > October 2011 > DTP/NCI DIS export via PP > 29113-41-5 > Consistent with Molecular Formula > C9H14N2OS > 198 > Butystat > Tireobutil > 4(1H)-Pyrimidinone, 5-butyl-2,3-dihydro-6-methyl-2-thioxo- > Uracil, 5-butyl-6-methyl-2-thio- $$$$ 173103 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -7.4714 3.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 5.9428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 1.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 3.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 4.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4714 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 173103 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H4N4O2S > 196 $$$$ 227309 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 227309 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H11NO2 > 189 $$$$ 284701 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6401 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 -4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -5.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -7.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -5.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -7.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > 284701 > October 2011 > DTP/NCI DIS export via PP > 86273-33-8 > Consistent with Molecular Formula > C9H16N2 > 152 $$$$ 304902 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 M END > 304902 > October 2011 > DTP/NCI DIS export via PP > 3376-14-5 > Consistent with Molecular Formula > C12H14N2 > 186 $$$$ 341902 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 2.1847 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 2.0260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 3.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5910 0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 3.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 -3.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 13 14 3 0 0 0 0 M END > 341902 > October 2011 > DTP/NCI DIS export via PP > 77311-46-7 > Consistent with Molecular Formula > C9H10N2O2 > 178 $$$$ 117386 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.2364 2.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 4.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 3.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 5.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 6.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 7.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 7.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 8.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 8.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 9.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 6.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 6.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 117386 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H6N4O3 > 170 $$$$ 127458 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -4.9487 2.8464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 3.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 8.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 8.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 6.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 5.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 5.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 127458 > October 2011 > DTP/NCI DIS export via PP > 20208-81-5 > Consistent with Molecular Formula > C12H9N3 > 195 $$$$ 135351 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.6198 -3.1398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -1.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -3.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 -4.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 -5.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -7.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 -2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 M END > 135351 > October 2011 > DTP/NCI DIS export via PP > 1981-34-6 > Consistent with Molecular Formula > C9H13NO > 151 $$$$ 154718 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 -3.5208 -6.6545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -4.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -3.6709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 -2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -3.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 -4.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 -3.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1614 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7343 -5.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3182 -5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -6.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 -6.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > 154718 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9N3 > 183 > Pyrazolo[1,5-c]quinazoline, 2-methyl- $$$$ 163158 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 2.9780 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 6.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 1.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 M END > 163158 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H7N3O2 > 165 $$$$ 177952 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.2736 -1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -0.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 0.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -0.9874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 1.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 2.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -0.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -1.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 177952 > October 2011 > DTP/NCI DIS export via PP > 39958-42-4 > Consistent with Molecular Formula > C4H4N4O3 > 156 $$$$ 234764 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 234764 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H8N2O4 > 196 > 1,3-Benzenediol, dicarbamate $$$$ 287065 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -1.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 0.7381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 -3.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0289 -0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > 287065 > October 2011 > DTP/NCI DIS export via PP > 6232-92-4 > Consistent with Molecular Formula > C7H6N4O2 > 178 $$$$ 311723 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END > 311723 > October 2011 > DTP/NCI DIS export via PP > 75464-86-7 > Consistent with Molecular Formula > C9H7N3S > 189 $$$$ 342460 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6471 -6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > 342460 > October 2011 > DTP/NCI DIS export via PP > 67405-28-1 > Consistent with Molecular Formula > C7H9N3O3 > 183 $$$$ 118832 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -7.1952 2.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9415 0.2404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3186 2.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4370 1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END > 118832 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H9NOS > 191 $$$$ 127947 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2461 -4.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -5.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -4.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -5.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 -6.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -5.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -7.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -7.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -7.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -3.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -3.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -5.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -1.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 127947 > October 2011 > DTP/NCI DIS export via PP > 90978-91-9 > Consistent with Molecular Formula > C10H17NO3 > 199 $$$$ 136065 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7500 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > 136065 > October 2011 > DTP/NCI DIS export via PP > 6119-27-3 > Consistent with Molecular Formula > C10H13N3O > 191 $$$$ 155196 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 5 1 0 0 0 0 2 10 2 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 155196 > October 2011 > DTP/NCI DIS export via PP > 14068-13-4 > Consistent with Molecular Formula > C10H7N3 > 169 > 2-Quinoxalineacetonitrile $$$$ 163920 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -1.0286 -2.9027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 -1.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -4.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -4.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 -5.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 -4.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -4.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -6.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -6.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 -6.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 -7.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -7.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6598 -3.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 3 14 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 163920 > October 2011 > DTP/NCI DIS export via PP > 74381-61-6 > Consistent with Molecular Formula > C11H8N2O > 184 $$$$ 191029 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2626 6.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 7.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 6.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 7.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 6.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 8.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 8.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 191029 > October 2011 > DTP/NCI DIS export via PP > 53662-20-7 > Consistent with Molecular Formula > C11H21NO > 183 $$$$ 246415 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9849 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3748 -2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 M END > 246415 > October 2011 > DTP/NCI DIS export via PP > 37046-17-6 > Consistent with Molecular Formula > C11H8N2S > 200 $$$$ 287495 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 1.8243 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 287495 > October 2011 > DTP/NCI DIS export via PP > 76349-10-5 > Consistent with Molecular Formula > C8H10N2O3 > 182 $$$$ 321484 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 1.0289 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 4.0692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 1.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 1.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 3.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0961 2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 5.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 5.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 321484 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H7N3S > 165 $$$$ 344494 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3995 0.9240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 M END > 344494 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H4Cl2N2 > 175 $$$$ 119969 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 M END > 119969 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H12N2O > 188 $$$$ 128068 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 7 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 3 0 0 0 0 M END > 128068 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H9NO > 183 $$$$ 145180 CML DOM 09261310112D 11 12 0 0 0 0 0 0 0 0999 V2000 0.2745 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 5.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 3.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 2 8 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 M END > 145180 > October 2011 > DTP/NCI DIS export via PP > 35101-92-9 > Consistent with Molecular Formula > C5H5N5S > 167 $$$$ 155698 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M END > 155698 > October 2011 > DTP/NCI DIS export via PP > 261-90-5 > Consistent with Molecular Formula > C11H8N2S > 200 $$$$ 164965 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -4.1716 -7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 164965 > October 2011 > DTP/NCI DIS export via PP > 4947-89-1 > Consistent with Molecular Formula > C7H7ClN2S > 187 > 3-(Chlorophenyl)thiourea > (m-Chlorophenyl)thiourea > 1-(m-Chlorophenyl)thiourea > N-(3-Chlorophenyl)thiourea > WLN: SUYZMR CG > Thiourea, (3-chlorophenyl)- > Urea, 1-(m-chlorophenyl)-2-thio- $$$$ 194242 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -7.7355 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7355 -2.3813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 0.3322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -3.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0346 -0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0346 -1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 -0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 -1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 -2.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 M END > 194242 > October 2011 > DTP/NCI DIS export via PP > 4121-21-5 > Consistent with Molecular Formula > C8H7N3O > 161 $$$$ 269905 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -5.8856 1.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 0.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 2.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 4.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 6.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3945 7.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 6.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4638 5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 M END > 269905 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H12N2O > 188 $$$$ 288686 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 1.7577 -0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 2.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -1.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 -5.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 3 0 0 0 0 M END > 288686 > October 2011 > DTP/NCI DIS export via PP > 23994-20-9 > Consistent with Molecular Formula > C10H5ClN2 > 189 $$$$ 331198 CML DOM 09261310112D 10 9 0 0 0 0 0 0 0 0999 V2000 3.2745 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 0.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 3 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 331198 > October 2011 > DTP/NCI DIS export via PP > 62382-63-2 > Consistent with Molecular Formula > C6H9N3S > 155 $$$$ 351110 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -4.8212 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 351110 > October 2011 > DTP/NCI DIS export via PP > 40899-41-0 > Consistent with Molecular Formula > C8H9NO4 > 183 $$$$ 120312 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -6.8083 -2.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 -6.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1073 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4063 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4063 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1073 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 120312 > October 2011 > DTP/NCI DIS export via PP > 18159-93-8 > Consistent with Molecular Formula > C10H16N2O2 > 196 $$$$ 131982 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 131982 > October 2011 > DTP/NCI DIS export via PP > 13140-47-1 > Consistent with Molecular Formula > C10H14N2S > 194 $$$$ 147829 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 1.3672 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 2.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 3.2884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 -0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 3.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3754 0.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4938 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 147829 > October 2011 > DTP/NCI DIS export via PP > 17952-82-8 > Consistent with Molecular Formula > C11H10N2O > 186 > L-Oxonoreleagnine > 1,2,3,4-Tetrahydronorharman-1-one > 1,2,3,4-Tetrahydro-1-oxo-.beta.-carboline > 1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro- > 1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro- $$$$ 155703 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.9658 8.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 3.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 2.2532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 8.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 6.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 5.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 5.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M END > 155703 > October 2011 > DTP/NCI DIS export via PP > 66571-30-0 > Consistent with Molecular Formula > C11H8N4 > 196 $$$$ 166900 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0490 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 166900 > October 2011 > DTP/NCI DIS export via PP > 17417-44-6 > Consistent with Molecular Formula > C6H8N2O3 > 156 $$$$ 194243 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -8.7009 1.1761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7009 -1.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5118 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 0.8896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9999 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9999 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4019 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4019 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5117 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0445 -3.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -2.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 194243 > October 2011 > DTP/NCI DIS export via PP > 4121-25-9 > Consistent with Molecular Formula > C9H12N4 > 176 $$$$ 272275 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 3.1234 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 272275 > October 2011 > DTP/NCI DIS export via PP > 59261-37-9 > Consistent with Molecular Formula > C11H13N > 159 $$$$ 295701 CML DOM 09261310112D 13 15 0 0 0 0 0 0 0 0999 V2000 2.7190 2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 2.7865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 0.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6253 1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0519 1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6253 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0519 -0.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > 295701 > October 2011 > DTP/NCI DIS export via PP > 32835-39-5 > Consistent with Molecular Formula > C9H7N3S > 189 $$$$ 331208 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 0.1892 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -3.0653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -4.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -5.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -2.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 -6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -4.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -4.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -7.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -7.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -6.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -0.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 331208 > October 2011 > DTP/NCI DIS export via PP > 3310-68-7 > Consistent with Molecular Formula > C8H9N5 > 175 $$$$ 361056 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 M CHG 2 4 1 5 -1 M END > 361056 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H6N2O3S > 198 > Acetonitrile, 2-pyridinylsulfonyl-, N-oxide > Acetonitrile, (2-pyridinylsulfonyl)-, N-oxide $$$$ 365560 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 2.2926 4.0607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 5.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 6.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 4.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 2.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 5.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 365560 > October 2011 > DTP/NCI DIS export via PP > 80179-67-5 > Consistent with Molecular Formula > C7H9NOS2 > 187 $$$$ 672441 CML DOM 09261310112D 11 10 0 0 0 0 0 0 0 0999 V2000 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 672441 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H18N2O > 158 $$$$ 4263 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 2.7313 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9275 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9275 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9275 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2265 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9275 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 4263 > October 2011 > DTP/NCI DIS export via PP > 4199-88-6 > Consistent with Molecular Formula > C12H7N3O2 > 225 > 5-Nitro-1,10-phenanthroline > 5-Nitro-1, 10-diazaphenanthrene > 1,10-Phenanthroline, 5-nitro- > 1,10-Phenanthroline, 5-nitro- $$$$ 8813 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 16 17 1 0 0 0 0 M END > 8813 > October 2011 > DTP/NCI DIS export via PP > 6287-59-8 > Consistent with Molecular Formula > C10H14N4O3 > 238 > Uric acid, 9-ethyl-1,3,7-trimethyl- $$$$ 10428 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4090 4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 1.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 3.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 2.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8327 5.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5827 6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 M END > 10428 > October 2011 > DTP/NCI DIS export via PP > 1530-62-7 > Consistent with Molecular Formula > C12H12O3 > 204 $$$$ 13974 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 3.6226 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 13974 > October 2011 > DTP/NCI DIS export via PP > 131-22-6 > Consistent with Molecular Formula > C16H13N3 > 247 > C.I. 11350 > Nubian Yellow TB > 4-Benzeneazo-1-naphthylamine > 4-(Phenylazo)-1-naphthylamine > Phenylazo-.alpha.-naphthylamine > 1-Naphthylamine, 4-(phenylazo)- > Naphthalene, 1-phenylazo-4-amino- > 4-Benzene-azo-.alpha.-naphthylamine > 1-Naphthalenamine, 4-(phenylazo)- > C.I. Solvent Yellow 4 $$$$ 16416 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 8.1919 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4909 -2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4909 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1919 -4.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1068 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0710 -0.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -3.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 16416 > October 2011 > DTP/NCI DIS export via PP > 5449-68-3 > Consistent with Molecular Formula > C14H18O3 > 234 $$$$ 19487 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -8.1764 4.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 7.1639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 2.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 1.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 5.3774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 2.9504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 4.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 4.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1764 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 19487 > October 2011 > DTP/NCI DIS export via PP > 6165-00-0 > Consistent with Molecular Formula > C10H12N4S > 220 > 9-Cyclopentyl-6-mercaptopurine > 6H-Purine-6-thione, 9-cyclopentyl-1,9-dihydro- > 9H-Purine-6-thiol, 9-cyclopentyl- $$$$ 23247 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 1.5002 -2.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -3.4893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -1.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -3.1774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 1.3144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7714 0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7714 -0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -1.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 -0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -1.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -4.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -5.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -6.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -6.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1764 -7.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 23247 > October 2011 > DTP/NCI DIS export via PP > 5454-86-4 > Consistent with Molecular Formula > C13H11N5 > 237 $$$$ 27032 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 6.9815 1.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9207 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3226 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9207 -3.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3226 -3.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0235 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 -3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2197 -3.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5187 -3.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > 27032 > October 2011 > DTP/NCI DIS export via PP > 5784-95-2 > Consistent with Molecular Formula > C15H13NO > 223 $$$$ 366808 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7500 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.1766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 1.7584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4504 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 366808 > October 2011 > DTP/NCI DIS export via PP > 79388-72-0 > Consistent with Molecular Formula > C7H7N3S2 > 197 $$$$ 1451 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -4.4591 -4.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -2.6905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3562 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3562 -5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -7.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -5.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -4.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -2.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 1451 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H13N5 > 239 > 1H-Pyrazolo[3,4-d]pyrimidine, 4-(benzylamino)-1-methyl- > 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-methyl-N-(phenylmethyl)- $$$$ 4921 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -4.5669 -4.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 -6.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -8.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -5.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -3.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -1.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 -6.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 -7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0870 -8.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -8.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2053 -9.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 -7.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7135 -9.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -5.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -4.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 17 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 M END > 4921 > October 2011 > DTP/NCI DIS export via PP > 59208-47-8 > Consistent with Molecular Formula > C10H6N4O2 > 214 $$$$ 9064 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.2000 0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 -1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 -1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 -2.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 -2.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8402 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9549 -2.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3235 -3.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -3.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -2.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 9064 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H16O5 > 204 $$$$ 10995 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -4.3573 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 6.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > 10995 > October 2011 > DTP/NCI DIS export via PP > 5411-61-0 > Consistent with Molecular Formula > C10H9BrO2 > 241 $$$$ 14303 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 14303 > October 2011 > DTP/NCI DIS export via PP > 2850-40-0 > Consistent with Molecular Formula > C10H14N4O2 > 222 > 8-Isopropyltheophylline > Xanthine, 1,3-dimethyl-8-isopropyl- > WLN: T56 BM DN FNVNVJ CY1&1 F1 H1 > 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(1-methylethyl)- > Theophylline, 8-isopropyl- $$$$ 16813 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 12 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 16813 > October 2011 > DTP/NCI DIS export via PP > 87756-40-9 > Consistent with Molecular Formula > C15H20O > 216 $$$$ 19637 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3481 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7452 5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4461 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 19637 > October 2011 > DTP/NCI DIS export via PP > 5425-74-1 > Consistent with Molecular Formula > C13H10N2O2 > 226 > 2-(m-Nitrostyryl)pyridine $$$$ 23248 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -7.4192 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 23248 > October 2011 > DTP/NCI DIS export via PP > 5454-87-5 > Consistent with Molecular Formula > C13H13N3O > 227 $$$$ 27628 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -4.4591 -4.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -2.6905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -2.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -4.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -5.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -7.1905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3562 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 27628 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H12N4S > 208 $$$$ 370387 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 2.9235 4.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2225 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 6.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 1.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7107 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1289 3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7107 6.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1743 7.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 3 0 0 0 0 M END > 370387 > October 2011 > DTP/NCI DIS export via PP > 5387-84-8 > Consistent with Molecular Formula > C6H3N5O > 161 $$$$ 1620 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.6295 -4.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -2.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2988 -7.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 -6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 -5.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 -4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3025 -6.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -6.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -4.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -3.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -2.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 1620 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H9N5O > 215 > 4-[[(2-FURANYL)METHYL]AMINO]-1H-PYRAZOLO[3,4-D]PYRIMIDINE $$$$ 5995 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 9.4683 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 5995 > October 2011 > DTP/NCI DIS export via PP > 2327-17-5 > Consistent with Molecular Formula > C12H11N3O > 213 $$$$ 9341 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.4707 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 9341 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H15NO4 > 237 $$$$ 11149 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 4.9217 -7.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 11149 > October 2011 > DTP/NCI DIS export via PP > 6280-42-8 > Consistent with Molecular Formula > C13H11ClO2 > 235 $$$$ 14304 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 14304 > October 2011 > DTP/NCI DIS export via PP > 2850-41-1 > Consistent with Molecular Formula > C10H14N4O2 > 222 > 8-Propyltheophylline > 8-n-Propyl theophylline > Xanthine, 1,3-dimethyl-8-propyl- > WLN: T56 BM DN FNVNVJ C3 F1 H1 > 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-propyl- > Theophylline, 8-propyl- $$$$ 17129 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 3.4216 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 4.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 3.0736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 5.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 7.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 17129 > October 2011 > DTP/NCI DIS export via PP > 5462-24-8 > Consistent with Molecular Formula > C10H14N2O3S > 242 $$$$ 20045 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 20045 > October 2011 > DTP/NCI DIS export via PP > 6315-01-1 > Consistent with Molecular Formula > C13H19NO > 205 $$$$ 23672 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 2 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 23672 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H8ClN3O > 222 $$$$ 28341 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.8760 6.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 5.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 3.7685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 10.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 8.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 8.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 7.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 5.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 5.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 4.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 3.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 1.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 28341 > October 2011 > DTP/NCI DIS export via PP > 54883-78-2 > Consistent with Molecular Formula > C12H10N4 > 210 $$$$ 372063 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.2718 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7718 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.0218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 372063 > October 2011 > DTP/NCI DIS export via PP > 13011-87-5 > Consistent with Molecular Formula > C10H9NO3 > 191 $$$$ 1751 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -5.9462 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1751 > October 2011 > DTP/NCI DIS export via PP > 5345-83-5 > Consistent with Molecular Formula > C8H16O7 > 224 > 3,5-O-METHYLENE-MESO-GLYCERO-GULO-HEPTITOL $$$$ 6866 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.6345 4.2049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 4.2049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 7.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 6.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 6.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 7.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 6.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 8.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 8.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 6866 > October 2011 > DTP/NCI DIS export via PP > 39887-48-4 > Consistent with Molecular Formula > C10H11Cl2NO > 232 $$$$ 9358 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 2.9731 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 9358 > October 2011 > DTP/NCI DIS export via PP > 13103-75-8 > Consistent with Molecular Formula > C13H14N4 > 226 > PADA > Pyridine-2-azodimethylaniline > p-(2-Pyridylazo)dimethylaniline > Pyridine-2-azo-p-dimethylaniline > N,N-Dimethyl-4-(2-pyridylazo)aniline > 4-(2-Pyridylazo)-N,N-dimethylaniline > 2-[[p-(dimethylamino)phenyl]azo]pyridine > 2-(p-N,N-Dimethylaminophenylazo)pyridine > Pyridine, [[p-(dimethylamino)phenyl]azo]- > Benzenamine, N,N-dimethyl-4-(2-pyridinylazo)- > Pyridine, 2-[[p-(dimethylamino)phenyl]azo]- $$$$ 11150 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 10.1178 -7.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 11150 > October 2011 > DTP/NCI DIS export via PP > 6280-43-9 > Consistent with Molecular Formula > C13H11ClO2 > 235 $$$$ 14540 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.9269 -5.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -6.5379 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -8.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 -6.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2259 -6.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2259 -8.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 -8.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5249 -5.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 -10.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 -5.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -4.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 M END > 14540 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H14NO4P > 219 $$$$ 17339 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 0.2745 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 13 16 1 0 0 0 0 M END > 17339 > October 2011 > DTP/NCI DIS export via PP > 6297-29-6 > Consistent with Molecular Formula > C14H15NO > 213 $$$$ 21034 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6317 -2.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -4.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.2544 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.9554 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > 21034 > October 2011 > DTP/NCI DIS export via PP > 6315-90-8 > Consistent with Molecular Formula > C10H7NO6 > 237 $$$$ 23895 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 7.5197 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 23895 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H15NO3 > 221 $$$$ 29471 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -7.2452 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 29471 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H13ClN2O > 213 $$$$ 407282 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 2.0244 1.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 0.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -1.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -4.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8187 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8186 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -2.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -2.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 12 7 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 407282 > October 2011 > DTP/NCI DIS export via PP > 485-35-8 > Consistent with Molecular Formula > C11H14N2O > 190 > Tabax > Tabex > Ulexin > Citizin > Ulexine > Cytiton > Cytizin > CYTISINE > Tsitizin > Cytisine > Laburnin > Cytitone > Cystisine > Sophorine > Baptitoxin > Baptitoxine > Cytisine ((+)-) > 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro- > 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R-cis)- > WLN: T C666 A GVN LM&TTJ > 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R)- > Cytisine > Sophorin $$$$ 2561 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -4.6471 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 2561 > October 2011 > DTP/NCI DIS export via PP > 5329-50-0 > Consistent with Molecular Formula > C12H16O5 > 240 > BENZYL .BETA.-D-ARABINOPYRANOSIDE $$$$ 6910 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > 6910 > October 2011 > DTP/NCI DIS export via PP > 2448-06-8 > Consistent with Molecular Formula > C13H18N2O3 > 250 $$$$ 9461 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 9461 > October 2011 > DTP/NCI DIS export via PP > 20826-04-4 > Consistent with Molecular Formula > C6H4BrNO2 > 202 $$$$ 11826 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -10.1563 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 -6.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4554 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 11826 > October 2011 > DTP/NCI DIS export via PP > 6295-27-8 > Consistent with Molecular Formula > C10H8N6O > 228 $$$$ 15362 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 5.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 M END > 15362 > October 2011 > DTP/NCI DIS export via PP > 2657-85-4 > Consistent with Molecular Formula > C13H13N3O > 227 > 3',4-Diaminobenzanilide > Benzanilide, 3',4-diamino- > 4-Amino-N-(3-aminophenyl)benzamide > Benzamide, 4-amino-N-(3-aminophenyl)- $$$$ 19063 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -7.1563 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 -6.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 3 10 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 19063 > October 2011 > DTP/NCI DIS export via PP > 5453-12-3 > Consistent with Molecular Formula > C6H6N4S3 > 230 $$$$ 21678 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -6.3053 -4.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 -4.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -5.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -2.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -2.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 -2.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -4.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -1.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -5.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 1.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 2.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 M END > 21678 > October 2011 > DTP/NCI DIS export via PP > 6975-75-3 > Consistent with Molecular Formula > C10H12N6O > 232 $$$$ 23906 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -3.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 5 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 8 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 23906 > October 2011 > DTP/NCI DIS export via PP > 5457-91-0 > Consistent with Molecular Formula > C8H13ClN4 > 201 $$$$ 162292 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 4.7563 0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 -1.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3105 -1.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 -4.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -4.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 -5.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3105 -5.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 -2.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 162292 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H20N2O > 196 $$$$ 513815 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -6.5218 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7718 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -0.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -3.2626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.6807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 11 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 M END > 513815 > October 2011 > DTP/NCI DIS export via PP > 68787-52-0 > Consistent with Molecular Formula > C7H6N4S > 178 $$$$ 2805 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 M END > 2805 > October 2011 > DTP/NCI DIS export via PP > 4371-34-0 > Consistent with Molecular Formula > C14H14O4 > 246 > 2,2',5,5'-TETRAHYDROXY-4,4'-DIMETHYLBIPHENYL $$$$ 8090 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 8090 > October 2011 > DTP/NCI DIS export via PP > 634-42-4 > Consistent with Molecular Formula > C17H13NO > 247 $$$$ 9852 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.1053 -0.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 1.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 -4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -3.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8309 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1300 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1300 -2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8309 -2.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4290 0.1056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.7280 -0.6444 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.4290 1.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 -5.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 -5.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 15 1 16 -1 M END > 9852 > October 2011 > DTP/NCI DIS export via PP > 5419-84-1 > Consistent with Molecular Formula > C14H12N2O2 > 240 $$$$ 11891 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -5.7055 -4.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -6.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 -6.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -7.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -4.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -6.8736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -5.6601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -3.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -3.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -1.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 11891 > October 2011 > DTP/NCI DIS export via PP > 6295-57-4 > Consistent with Molecular Formula > C9H7NO2S2 > 225 > 2-Carboxymethylthiobenzothiazole > 2-(Carboxymethylthio)benzothiazole > 2-(2-Benzothiazolylthio)acetic acid > S-2-Benzothiazolylthioglycolic acid > S-2-(Benzothiazolylthio)glycolic acid > WLN: T56 BN DSJ CS1VQ > Acetic acid, (2-benzothiazolylthio)- > Acetic acid, (2-benzothiazolylthio)- $$$$ 15364 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 15364 > October 2011 > DTP/NCI DIS export via PP > 4550-72-5 > Consistent with Molecular Formula > C13H14N4O > 242 > 1,3-Bis(4-Aminophenyl)urea > 1,3-Bis(p-aminophenyl)urea > N,N'-Bis(4-aminophenyl)urea > Urea, N,N'-bis(4-aminophenyl)- > Carbanilide, 4,4'-diamino- $$$$ 19096 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.6563 -4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -1.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -6.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 19096 > October 2011 > DTP/NCI DIS export via PP > 5444-37-1 > Consistent with Molecular Formula > C10H14N4O2 > 222 $$$$ 21725 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 3.3481 5.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 7 3 1 6 0 0 0 19 4 1 6 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 14 2 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 21725 > October 2011 > DTP/NCI DIS export via PP > 486-90-8 > Consistent with Molecular Formula > C15H20N2O > 244 > THERMOPSINE,1- > 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-, [7R-(7.alpha.,7a.alpha.,14.alpha.)]- > Thermopsine $$$$ 24035 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 24035 > October 2011 > DTP/NCI DIS export via PP > 29329-61-1 > Consistent with Molecular Formula > C13H13N3O > 227 $$$$ 112975 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 -8.2544 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -3.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 112975 > October 2011 > DTP/NCI DIS export via PP > 494-55-3 > Consistent with Molecular Formula > C11H13NO2 > 191 > Hydrohydrastinin > Hydrohydrastinine > Norhydrastinine, 1,2-dihydro-2-methyl- > 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-6-methyl- > 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-6-methyl- $$$$ 650438 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 650438 > October 2011 > DTP/NCI DIS export via PP > 108536-24-9 > Consistent with Molecular Formula > C9H9NO3 > 179 > (Z)-N-[2-(2,5-Dihydroxyphenyl)ethenyl]-formamide (cis Erbstatin) $$$$ 3001 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1698 5.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 6.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 5.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 3.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 3.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 6.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 7.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 8.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 5.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 3.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 2.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 3001 > October 2011 > DTP/NCI DIS export via PP > 5345-12-0 > Consistent with Molecular Formula > C11H18O4 > 214 $$$$ 8179 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 5.2582 0.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4754 0.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2303 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5293 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5293 -2.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 -2.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2303 -3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 1.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 1.6253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 2.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 4.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 2.6821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 3 1 0 0 0 0 2 10 2 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 8179 > October 2011 > DTP/NCI DIS export via PP > 6642-32-6 > Consistent with Molecular Formula > C9H9N5O > 203 $$$$ 10091 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 3.6272 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 6.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 6.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 4.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 4.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 3.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 3.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 1.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 7.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6272 8.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 4.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 9.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6272 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 5.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 7.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 7.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 8.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 14 3 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 10091 > October 2011 > DTP/NCI DIS export via PP > 6286-56-2 > Consistent with Molecular Formula > C14H12N2O2 > 240 $$$$ 11991 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -2.2676 7.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 6.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 5.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 5.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 4.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 2.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 5.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 4.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 10.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 8.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 11991 > October 2011 > DTP/NCI DIS export via PP > 6287-80-5 > Consistent with Molecular Formula > C14H14N2O > 226 $$$$ 15372 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 M END > 15372 > October 2011 > DTP/NCI DIS export via PP > 93-45-8 > Consistent with Molecular Formula > C16H13NO > 235 > p-Oxinozon > p-Oxyneozone > p-Hydroxyneozon > p-Hydroxyneozone > p-(2-Naphthylamino)phenol > p-(.beta.-Naphthylamino)phenol > p-Hydroxyphenyl-2-naphthylamine > N-(p-Hydroxyphenyl)-2-naphthylamine > p-Hydroxyphenyl-.beta.-naphthylamine > 4-Hydroxyphenyl-.beta.-naphthylamine > N-(p-Hydroxyphenyl)-.beta.-naphthylamine > WLN: L66J CMR DQ > Phenol, 4-(2-naphthalenylamino)- > Phenol, p-(2-naphthylamino)- $$$$ 19108 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.4053 -2.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 -0.8196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 3.1688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 2.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 0.6966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 -2.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -2.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 7 12 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > 19108 > October 2011 > DTP/NCI DIS export via PP > 5444-44-0 > Consistent with Molecular Formula > C11H8N4OS > 244 $$$$ 22939 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 7.5197 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 22939 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H20N2O2 > 224 > ASPERGILLIC ACID $$$$ 25368 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -6.1135 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 25368 > October 2011 > DTP/NCI DIS export via PP > 7248-04-6 > Consistent with Molecular Formula > C11H20O4 > 216 $$$$ 281639 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6759 1.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 0.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 0.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -0.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -2.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 -2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 1.0840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 2.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 281639 > October 2011 > DTP/NCI DIS export via PP > 58979-86-5 > Consistent with Molecular Formula > C5H8N4O2 > 156 $$$$ 664971 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 1.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 4.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 5.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8202 6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 664971 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H15N3O > 169 $$$$ 3961 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 6.3482 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 -4.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -5.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7425 -6.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 -6.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7388 -7.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 3 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 16 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 M END > 3961 > October 2011 > DTP/NCI DIS export via PP > 6014-07-9 > Consistent with Molecular Formula > C11H8N4S > 228 $$$$ 8481 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.6250 -4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -3.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 -6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 -4.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8750 -6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 -7.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 8481 > October 2011 > DTP/NCI DIS export via PP > 1798-04-5 > Consistent with Molecular Formula > C12H16O3 > 208 > p-tert-Butylphenoxyacetic acid > 4-(1,1-Dimethylethyl)phenoxyacetic acid > Acetic acid, [4-(1,1-dimethylethyl)phenoxy]- $$$$ 10416 CML DOM 09261310112D 19 22 0 0 0 0 0 0 0 0999 V2000 1.2937 -7.5144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -3.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -3.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -4.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -5.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -4.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -8.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -8.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -10.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -11.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -9.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -11.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -9.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -7.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -7.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -7.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -9.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -10.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 10416 > October 2011 > DTP/NCI DIS export via PP > 1150-62-5 > Consistent with Molecular Formula > C18H13N > 243 > 9-Phenylcarbazole > N-Phenylcarbazole > 9H-Carbazole, 9-phenyl- > Carbazole, 9-phenyl- $$$$ 13653 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -7.1443 -6.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4621 -4.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -12.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -12.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -9.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -10.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -8.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -11.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -8.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -9.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -13.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 -6.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -7.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -8.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9875 -8.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -7.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 13653 > October 2011 > DTP/NCI DIS export via PP > 5431-91-4 > Consistent with Molecular Formula > C12H10O4 > 218 $$$$ 15571 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4556 -2.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9587 -2.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2577 -2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -4.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2577 -4.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9587 -5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 -1.7114 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 -1.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -4.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -6.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 15571 > October 2011 > DTP/NCI DIS export via PP > 5456-26-8 > Consistent with Molecular Formula > C7H7AsO5 > 246 > ANTINEOPLASTIC-15571 $$$$ 19115 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 2.4184 -8.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -6.0753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -4.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -5.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -1.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -5.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -7.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -8.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 -6.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -7.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -9.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 M END > 19115 > October 2011 > DTP/NCI DIS export via PP > 5444-49-5 > Consistent with Molecular Formula > C11H15N5 > 217 $$$$ 23123 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 15 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 M END > 23123 > October 2011 > DTP/NCI DIS export via PP > 81-63-0 > Consistent with Molecular Formula > C14H12N2O2 > 240 > 1,4-Diamino-2,3-dihydroanthraquinone > 9,10-Anthracenedione, 1,4-diamino-2,3-dihydro- > Anthraquinone, 1,4-diamino-2,3-dihydro- $$$$ 26744 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 26744 > October 2011 > DTP/NCI DIS export via PP > 6665-83-4 > Consistent with Molecular Formula > C15H10O3 > 238 $$$$ 176324 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 1.9128 3.4599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 0.8198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 -1.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 3.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 -0.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2993 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7259 0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9874 2.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 5 4 1 6 0 0 0 8 5 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 176324 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H7ClN2O4 > 195 > Hydroxy AT 125 > 5-Isoxazoleacetic acid, .alpha.-amino-3-chloro-4,5-dihydro-4-hydroxy- > 5-Isoxazoleacetic acid, .alpha.-amino-3-chloro-4,5-dihydro-4-hydroxy-, (4R-(4.alpha.,5.beta.(S*)))- > 5-isoxazolecetic Acid, .alpha.-amino-3-chloro-4,5-dihydro-4-hydrxoxy-, [4R-[4.alpha.,5.beta.(S*)]]- $$$$ 29620 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -11.8303 -5.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1901 -3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1901 -5.2747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5585 -8.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9766 -6.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4401 -7.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4037 -6.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9401 -7.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2266 -4.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 -4.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6063 -6.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 29620 > October 2011 > DTP/NCI DIS export via PP > 5472-89-9 > Consistent with Molecular Formula > C11H20N2O2 > 212 $$$$ 35676 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.7156 0.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0494 -0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5117 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1626 -2.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0494 -4.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5118 -3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4470 0.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -3.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > 35676 > October 2011 > DTP/NCI DIS export via PP > 569-77-7 > Consistent with Molecular Formula > C11H8O5 > 220 > PURPUROGALLIN > Purpurogallin > 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy- > 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy- $$$$ 38490 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.6562 2.2380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -0.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6809 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6809 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 38490 > October 2011 > DTP/NCI DIS export via PP > 66904-39-0 > Consistent with Molecular Formula > C12H11NO3S > 249 > Ethyl 3-(2-benzothiazolyl) pyruvate > 2-Benzothiazolepropanoic acid, .alpha.-oxo-, ethyl ester $$$$ 40614 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 4.9216 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 40614 > October 2011 > DTP/NCI DIS export via PP > 3368-16-9 > Consistent with Molecular Formula > C15H12O2 > 224 > 2-Phenylcinnamic acid > .alpha.-Phenylcinnamic acid > Atropic acid, .beta.-phenyl- > Cinnamic acid, .alpha.-phenyl- > .alpha.-Stilbenecarboxylic acid > 2-Propenoic acid, 2,3-diphenyl- > Benzeneacetic acid, .alpha.-(phenylmethylene)- > Acrylic acid, 2,3-diphenyl- $$$$ 46615 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 2.4184 -8.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -6.0753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -4.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -5.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -2.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -1.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -5.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -7.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -8.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 -6.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -7.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -9.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -11.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 46615 > October 2011 > DTP/NCI DIS export via PP > 92546-59-3 > Consistent with Molecular Formula > C11H15N5O > 233 $$$$ 51936 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 M END > 51936 > October 2011 > DTP/NCI DIS export via PP > 1440-62-6 > Consistent with Molecular Formula > C10H18N2O3 > 214 $$$$ 57670 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -8.5442 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8432 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8432 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -14.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 3 0 0 0 0 10 11 3 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 3 0 0 0 0 17 18 3 0 0 0 0 M END > 57670 > October 2011 > DTP/NCI DIS export via PP > 17239-69-9 > Consistent with Molecular Formula > C14H6N4 > 230 > 1,4-Bis(2',2'-dicyanovinyl)benzene > (p-Phenylenedimethylene)dimalononitrile > Propanedinitrile, 2,2'-(1,4-phenylenedimethylidyne)bis- > Malononitrile, (p-phenylenedimethylidyne)di- $$$$ 61910 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3236 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -10.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 M END > 61910 > October 2011 > DTP/NCI DIS export via PP > 6972-23-2 > Consistent with Molecular Formula > C12H13N3O2 > 231 $$$$ 69421 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 3.7267 -2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -4.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -4.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -5.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -7.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -9.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -7.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -10.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -11.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 -8.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 -9.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1096 -12.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1133 -11.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -7.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -5.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 3 0 0 0 0 M END > 69421 > October 2011 > DTP/NCI DIS export via PP > 789-74-2 > Consistent with Molecular Formula > C16H14N2O > 250 $$$$ 79253 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 79253 > October 2011 > DTP/NCI DIS export via PP > 6186-13-6 > Consistent with Molecular Formula > C13H12N2O3 > 244 > p-Aminophenyl p-hydroxycarbanilate > o-(p-Aminophenyl)-N-(p-hydroxyphenyl)urethan > Carbanilic acid, p-hydroxy-, (p-aminophenyl) ester > Carbanilic acid, p-hydroxy-, p-aminophenyl ester $$$$ 31208 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -13.7091 -3.1752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0774 -6.0013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.2173 -3.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5255 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0001 -4.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8853 -5.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4673 -4.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 31208 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H12N2O2S > 248 $$$$ 35964 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1184 7.3538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 4.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 2.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 5.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 4.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 5.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 4.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 2.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 5.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 4.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 4.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4145 3.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 6.3627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 7.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 35964 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H14N2O4 > 238 $$$$ 38743 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -9.2810 -3.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -3.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 -7.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -4.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -6.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 -6.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -4.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 -5.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9107 -4.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5988 -5.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 38743 > October 2011 > DTP/NCI DIS export via PP > 6939-92-0 > Consistent with Molecular Formula > C12H12N2O4 > 248 $$$$ 40669 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -9.3585 1.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0595 -0.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0595 3.7871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0595 -2.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 2.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 -0.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0595 2.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3585 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6575 -0.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8703 -1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 -2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -3.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40669 > October 2011 > DTP/NCI DIS export via PP > 24397-91-9 > Consistent with Molecular Formula > C8H11N5S > 209 > PC 270 > 9H-Purine-6-thiol, 2-amino-9-propyl- > 6H-Purine-6-thione, 2-amino-1,9-dihydro-9-propyl- > 9H-Purine-6-thiol, 2-amino-9-propyl $$$$ 47617 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -8.2500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 47617 > October 2011 > DTP/NCI DIS export via PP > 1420-91-3 > Consistent with Molecular Formula > C9H12O8 > 248 $$$$ 53710 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 53710 > October 2011 > DTP/NCI DIS export via PP > 6963-05-9 > Consistent with Molecular Formula > C8H12O6 > 204 $$$$ 57794 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -8.1764 4.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 2.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 7.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 1.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 5.3774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 2.9504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 4.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 4.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1764 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4754 2.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > 57794 > October 2011 > DTP/NCI DIS export via PP > 94489-24-4 > Consistent with Molecular Formula > C10H13N5O > 219 $$$$ 62611 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -6.1317 -1.0365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 7 1 0 0 0 0 3 14 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 62611 > October 2011 > DTP/NCI DIS export via PP > 716-80-3 > Consistent with Molecular Formula > C12H8N2S > 212 > Benzothiazole, 2-(2-pyridyl)- > 2-(.alpha.-Pyridyl)benzothiazole > Benzothiazole, 2-(2-pyridinyl)- $$$$ 70534 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 4.3022 5.8650 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2374 4.6923 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6998 5.0261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 4.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1716 4.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4706 4.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4706 2.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 2.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1716 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6998 1.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 3.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.3256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7697 4.8408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 70534 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12N4O > 240 $$$$ 79538 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.5367 -0.5419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -1.6566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 -1.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -3.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 -3.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 2.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 2.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 2.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 79538 > October 2011 > DTP/NCI DIS export via PP > 51808-10-7 > Consistent with Molecular Formula > C10H11N3O2 > 205 $$$$ 31664 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4466 -3.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -2.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 -5.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 -5.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -5.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -2.1837 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -0.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -2.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 -5.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 31664 > October 2011 > DTP/NCI DIS export via PP > 6318-57-6 > Consistent with Molecular Formula > C6H8AsNO4 > 233 > p-Arsanilic acid, 2-hydroxy- > (4-AMINO-2-HYDROXYPHENYL)ARSONIC ACID > 4-Amino-2-(hydroxybenzene)arsonic acid > Benzenearsonic acid, 4-amino-2-hydroxy- > WLN: ZR CQ D-AS-QQO > Arsonic acid, (4-amino-2-hydroxyphenyl)- $$$$ 36425 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.1782 -0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9102 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4772 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0753 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4772 -3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0753 -3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 -3.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 -3.8264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -3.8264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -1.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -0.8264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 36425 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H19N3OS > 241 $$$$ 38845 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.1566 2.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 7.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 5.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 3.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 9.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 8.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 10.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 10.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 7.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 8.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 3.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4671 6.0267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 7.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 15 2 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 38845 > October 2011 > DTP/NCI DIS export via PP > 13516-51-3 > Consistent with Molecular Formula > C12H10N4S > 242 $$$$ 41092 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0280 -0.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -1.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -1.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -2.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 2.0078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5578 2.0689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2567 3.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 41092 > October 2011 > DTP/NCI DIS export via PP > 6307-17-1 > Consistent with Molecular Formula > C11H9N3O2 > 215 $$$$ 47619 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 1.0760 1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -0.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 0.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 47619 > October 2011 > DTP/NCI DIS export via PP > 6935-31-5 > Consistent with Molecular Formula > C11H20O4 > 216 $$$$ 55770 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 1.4899 -9.4195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -7.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -7.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -2.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -2.6695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 55770 > October 2011 > DTP/NCI DIS export via PP > 6948-43-2 > Consistent with Molecular Formula > C11H8ClNO > 206 $$$$ 58907 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -11.5593 2.8077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2603 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2603 5.0577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.2603 -0.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 3.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 0.8442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2603 3.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9613 2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9613 1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5593 1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8584 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0711 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 -2.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -4.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 58907 > October 2011 > DTP/NCI DIS export via PP > 24397-98-6 > Consistent with Molecular Formula > C10H15N5S > 237 $$$$ 62665 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7500 1.8901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.3901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 62665 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H2Cl2N4O > 205 $$$$ 73170 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -9.4683 -2.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 73170 > October 2011 > DTP/NCI DIS export via PP > 28705-92-2 > Consistent with Molecular Formula > C10H10ClNO4 > 244 $$$$ 80141 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.7500 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4472 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1756 -4.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6838 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5490 -3.9339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 M END > 80141 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H9Cl2N > 250 $$$$ 31741 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -4.4407 -3.4298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -4.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -5.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -4.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -2.1923 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 31741 > October 2011 > DTP/NCI DIS export via PP > 6324-91-0 > Consistent with Molecular Formula > C5H6AsNO3 > 203 > 3-PYRIDINEARSONIC ACID > 3-Pyridinearsonic acid $$$$ 36520 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 36520 > October 2011 > DTP/NCI DIS export via PP > 32086-89-8 > Consistent with Molecular Formula > C10H14N4O3 > 238 $$$$ 38983 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9240 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 38983 > October 2011 > DTP/NCI DIS export via PP > 3540-36-1 > Consistent with Molecular Formula > C12H16O4 > 224 $$$$ 42014 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -8.5442 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 42014 > October 2011 > DTP/NCI DIS export via PP > 6308-29-8 > Consistent with Molecular Formula > C9H12N2O3S > 228 $$$$ 48964 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.2745 -1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > 48964 > October 2011 > DTP/NCI DIS export via PP > 6640-53-5 > Consistent with Molecular Formula > C14H14N2 > 210 $$$$ 56455 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -8.1764 4.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 2.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 7.1639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 1.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 5.3774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 2.9504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 4.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 4.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1764 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4754 2.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > 56455 > October 2011 > DTP/NCI DIS export via PP > 90973-57-2 > Consistent with Molecular Formula > C10H13N5S > 235 $$$$ 59776 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 2.6357 -3.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 -4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -5.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -6.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -3.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 -4.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 -6.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1356 -6.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2085 -3.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1393 -5.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6757 -3.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 8 14 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 M END > 59776 > October 2011 > DTP/NCI DIS export via PP > 668-94-0 > Consistent with Molecular Formula > C15H12N2 > 220 > 4,5-Diphenylimidazole > 1H-Imidazole, 4,5-diphenyl- > Imidazole, 4,5-diphenyl- $$$$ 63001 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 7.4192 11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 3 0 0 0 0 M END > 63001 > October 2011 > DTP/NCI DIS export via PP > 92437-25-7 > Consistent with Molecular Formula > C15H12N2O > 236 $$$$ 75241 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 75241 > October 2011 > DTP/NCI DIS export via PP > 314-42-1 > Consistent with Molecular Formula > C8H11BrN2O2 > 247 > H-82 > Hyvar > Lorox > Isocil > KC 1215 > Herbicide 82 > 5-Bromo-3-isopropyl-6-methyluracil > 3-Isopropyl-5-bromo-6-methyluracil > 5-Bromo-6-methyl-3-(1-methylethyl)-2,4(1H,3H)-pyrimidinedione > WLN: T6MVNVJ CY1 & 1 EE F1 > 2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-3-(1-methylethyl)- > Uracil, 5-bromo-3-isopropyl-6-methyl- > 5-Brom-3-isopropyl-6-methyl-uracil > Isoprocil > 5-Bromo-3-isopropyl-6-methyl, 2,4-pyrimidinedione > 5-Broom-3-isopropyl-6-methyl-uracil- > 5-Bromo-3-isopropyl-6-metil-uracil $$$$ 81018 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -8.1192 -8.5536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 -5.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -6.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -8.5536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -4.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -10.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -6.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -7.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -7.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -8.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -4.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 17 18 1 0 0 0 0 M END > 81018 > October 2011 > DTP/NCI DIS export via PP > 94007-52-0 > Consistent with Molecular Formula > C10H14N2O3S > 242 $$$$ 32838 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -2.4140 -5.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -2.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -5.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -3.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -2.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -5.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -3.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -5.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -6.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -7.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -7.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -6.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -7.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -8.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -8.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -9.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -9.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 7 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END > 32838 > October 2011 > DTP/NCI DIS export via PP > 6252-98-8 > Consistent with Molecular Formula > C11H10N2O2 > 202 $$$$ 36582 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.2231 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 36582 > October 2011 > DTP/NCI DIS export via PP > 68281-25-4 > Consistent with Molecular Formula > C12H13NO3 > 219 $$$$ 39336 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -10.5940 2.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2949 0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2949 4.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2949 -1.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 2.7139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 0.2869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2949 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9959 2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9959 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5940 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8930 0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1058 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 39336 > October 2011 > DTP/NCI DIS export via PP > 30546-08-8 > Consistent with Molecular Formula > C9H13N5S > 223 > 9-BTG > PC 246 > SK 25531 > 9-Butyl-6-thioguanine > 9H-Purine-6-thiol, 2-amino-9-butyl- > 6H-Purine-6-thione, 2-amino-9-butyl-1,9-dihydro- > 9H-Purine-6(1H)-thione, 2-amino-9-butyl- $$$$ 42846 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.5726 -4.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -7.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 -4.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 -4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 -5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -6.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 -6.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 -7.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -6.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 -7.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 15 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 42846 > October 2011 > DTP/NCI DIS export via PP > 91959-07-8 > Consistent with Molecular Formula > C13H15N3 > 213 $$$$ 49652 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 11.1423 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 49652 > October 2011 > DTP/NCI DIS export via PP > 2875-25-4 > Consistent with Molecular Formula > C14H11NO2 > 225 $$$$ 57103 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.5519 1.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 -1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 -1.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -1.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7480 1.1846 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.0471 0.4346 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.7480 2.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 -3.3154 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.4490 -4.0654 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8509 -4.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 2.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 4 11 1 12 -1 14 1 15 -1 M END > 57103 > October 2011 > DTP/NCI DIS export via PP > 1084-32-8 > Consistent with Molecular Formula > C9H5N3O5 > 235 $$$$ 60034 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -5.4707 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 5 1 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 60034 > October 2011 > DTP/NCI DIS export via PP > 6630-20-2 > Consistent with Molecular Formula > C14H16N2O2 > 244 > 1,2-bis(6-methylpyridin-2-yl)ethane-1,2-diol $$$$ 63865 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.7422 -1.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -4.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -2.7246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 -0.3013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.3028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 2.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 1.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 3.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 63865 > October 2011 > DTP/NCI DIS export via PP > 58-85-5 > Consistent with Molecular Formula > C10H16N2O3S > 244 > BIOTIN > Bios II > d-Biotin > Factor S > Injacom H > (+)-Biotin > Bioepiderm > Vitamin B7 > Coenzyme R > -(+)-Biotin > Factor S (vitamin) > component of Deca-Vi-Sol > 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, [3aS-(3a.alpha.,4.beta.,6a.alpha.)]- > Biotin > Vitamin H $$$$ 75885 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2745 7.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 75885 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H18N4O > 234 $$$$ 81120 CML DOM 09261310112D 18 21 0 0 0 0 0 0 0 0999 V2000 -4.6471 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END > 81120 > October 2011 > DTP/NCI DIS export via PP > 258-08-2 > Consistent with Molecular Formula > C16H11NS > 249 > 12H-Benzo[b]phenothiazine $$$$ 33005 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -7.6317 -1.0365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M END > 33005 > October 2011 > DTP/NCI DIS export via PP > 6265-56-1 > Consistent with Molecular Formula > C13H9NO2S > 243 $$$$ 37003 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > 37003 > October 2011 > DTP/NCI DIS export via PP > 96-57-1 > Consistent with Molecular Formula > C9H12N2O4S > 244 > Benzenesulfonamide, N,N,4-trimethyl-3-nitro- > p-Toluenesulfonamide, N,N-dimethyl-3-nitro- $$$$ 40383 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 0.7500 -4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -1.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -9.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 2 7 1 0 0 0 0 3 14 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > 40383 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H10N6 > 226 $$$$ 44688 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -7.1078 -0.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 0.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8943 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3615 2.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1115 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 -1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9716 3.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9767 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8584 3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4850 2.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6033 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2134 -0.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 44688 > October 2011 > DTP/NCI DIS export via PP > 39683-24-4 > Consistent with Molecular Formula > C12H12N2O3 > 232 $$$$ 49701 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 16 17 1 0 0 0 0 M END > 49701 > October 2011 > DTP/NCI DIS export via PP > 93001-35-5 > Consistent with Molecular Formula > C12H14N4O > 230 $$$$ 57165 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.2231 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 M END > 57165 > October 2011 > DTP/NCI DIS export via PP > 91091-02-0 > Consistent with Molecular Formula > C11H10N2S > 202 $$$$ 60266 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.8726 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -9.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 60266 > October 2011 > DTP/NCI DIS export via PP > 5518-76-3 > Consistent with Molecular Formula > C9H12N2O3S > 228 > 5-Pyrimidinecarboxylic acid, 2-(ethylthio)-1,4-dihydro-4-oxo-, ethyl ester $$$$ 63963 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 -8.4654 4.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9289 2.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6545 2.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3555 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9536 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3555 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9536 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6545 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9289 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0472 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4654 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 -1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5346 -2.9972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 -0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5398 -3.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8389 -4.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5398 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2408 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 M END > 63963 > October 2011 > DTP/NCI DIS export via PP > 118-68-3 > Consistent with Molecular Formula > C12H16N2.C2H4O2 > 248 > Etryptamine Acetate > Etryptamine acetate > Monase > U-17312E > Atryptamin acetate > 3-(2-Aminobutyl)indole acetate > .alpha.-Ethyltryptamine acetate > Indole-3-(2-aminobutyl) acetate > D-3-(2-Aminobutyl)indole, acetate > DL-.alpha.-Ethyltryptamine acetate > 3-(2-Aminobutyl)indole monoacetate > Indole, 3-(2-aminobutyl)-, acetate > Indole, 3-(2-aminobutyl)-, acetate, D- > Indole-3-ethylamine, .alpha.-ethyl-, monoacetate > WLN: T56 BMJ D1YZ2 &QV1 > WLN: T56 BMJ D1YZ2 & OV1 > 1H-Indole-3-ethanamine, .alpha.-ethyl-, monoacetate > Indole, 3-(2-aminobutyl)-, monoacetate $$$$ 77596 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.8202 -6.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -8.5536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -4.0536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -6.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -7.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -7.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 -8.5536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -8.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -4.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 M END > 77596 > October 2011 > DTP/NCI DIS export via PP > 94466-31-6 > Consistent with Molecular Formula > C10H14ClN3O2 > 244 $$$$ 81213 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -6.0197 -6.0736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -3.0736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -4.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -6.0736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4755 -5.3236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8235 -7.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > 81213 > October 2011 > DTP/NCI DIS export via PP > 13852-81-8 > Consistent with Molecular Formula > C6H5ClN2O4S > 237 $$$$ 34774 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 2.6016 3.7497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 0.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 1.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 5.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 3.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0261 0.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3163 4.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7835 4.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 5.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 7.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 34774 > October 2011 > DTP/NCI DIS export via PP > 92203-78-6 > Consistent with Molecular Formula > C8H10N2O4S > 230 $$$$ 37812 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4063 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4063 -3.5491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -3.4635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 5 10 2 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 37812 > October 2011 > DTP/NCI DIS export via PP > 2612-72-8 > Consistent with Molecular Formula > C12H8N2S > 212 > 2-(3-Pyridyl)benzothiazole > Benzothiazole, 2-(3-pyridinyl)- > Benzothiazole, 2-(3-pyridyl)- $$$$ 40467 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -1.2991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -2.7991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -4.6892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 M END > 40467 > October 2011 > DTP/NCI DIS export via PP > 3467-29-6 > Consistent with Molecular Formula > C10H8S3 > 224 $$$$ 45153 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -8.1764 4.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 7.1639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 2.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 1.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 5.3774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 2.9504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 1.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 4.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 4.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1764 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 11 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 45153 > October 2011 > DTP/NCI DIS export via PP > 42204-09-1 > Consistent with Molecular Formula > C9H10N4OS > 222 > AX 56 > SK 25533 > 9H-Purine-6-thiol, 9-(tetrahydro-2-furyl)- > 6H-Purine-6-thione, 1,9-dihydro-9-(tetrahydro-2-furanyl)- $$$$ 50633 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 50633 > October 2011 > DTP/NCI DIS export via PP > 16715-79-0 > Consistent with Molecular Formula > C12H15NO4 > 237 > 2',4'-Dimethoxyacetoacetanilide > Butanamide, N-(2,4-dimethoxyphenyl)-3-oxo- > Acetoacetanilide, 2',4'-dimethoxy- $$$$ 57318 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5912 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 -0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 0.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 3.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 1.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -0.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 0.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 2.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -1.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -2.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7285 -4.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 2 4 2 0 0 0 0 3 9 2 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 57318 > October 2011 > DTP/NCI DIS export via PP > 6946-42-5 > Consistent with Molecular Formula > C12H19NO3 > 225 $$$$ 60419 CML DOM 09261310112D 16 19 0 0 0 0 0 0 0 0999 V2000 -0.9240 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -4.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -4.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3729 -6.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -6.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 M END > 60419 > October 2011 > DTP/NCI DIS export via PP > 7148-92-7 > Consistent with Molecular Formula > C15H9N > 203 > Indeno[1,2,3-de]isoquinoline > Indeno[1,2,3-de]isoquinoline $$$$ 66837 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 66837 > October 2011 > DTP/NCI DIS export via PP > 6964-71-2 > Consistent with Molecular Formula > C9H14N2O3S > 230 $$$$ 78130 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -11.1423 6.6683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.9183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 4.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 5.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 6.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 8.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 8.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 8.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 8.9183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 4.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 M END > 78130 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H13N5O > 243 $$$$ 81660 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.8861 0.8374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 0.8487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 2.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -3.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 81660 > October 2011 > DTP/NCI DIS export via PP > 55234-12-3 > Consistent with Molecular Formula > C9H15NO3S > 217 > 4-Thiazolidinecarboxylic acid, 3-formyl-2,2,5,5-tetramethyl- $$$$ 34777 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 2.6016 3.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 0.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 1.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 5.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 3.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0261 0.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3163 4.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7835 4.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 5.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 7.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 34777 > October 2011 > DTP/NCI DIS export via PP > 92203-27-5 > Consistent with Molecular Formula > C8H10N2O5 > 214 $$$$ 38042 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 38042 > October 2011 > DTP/NCI DIS export via PP > 6337-46-8 > Consistent with Molecular Formula > C12H15NO4 > 237 $$$$ 40500 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.6495 -3.9823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 -3.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -5.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -6.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -6.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -7.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -7.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -8.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -5.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -6.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -8.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -7.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -5.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40500 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H15NO4 > 237 $$$$ 45291 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 45291 > October 2011 > DTP/NCI DIS export via PP > 13225-84-8 > Consistent with Molecular Formula > C12H10N2S > 214 $$$$ 51331 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -6.8702 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 51331 > October 2011 > DTP/NCI DIS export via PP > 6344-76-9 > Consistent with Molecular Formula > C14H10N2S > 238 $$$$ 57345 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 4.6946 8.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 9.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 7.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 8.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 7.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 5.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 3.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 4.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 4.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 6.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 57345 > October 2011 > DTP/NCI DIS export via PP > 6946-64-1 > Consistent with Molecular Formula > C13H22O3 > 226 $$$$ 61888 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 61888 > October 2011 > DTP/NCI DIS export via PP > 3295-58-7 > Consistent with Molecular Formula > C15H13N > 207 $$$$ 67546 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.6773 -1.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 1.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 -3.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 -3.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 2.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 0.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 M END > 67546 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H17NO4 > 203 $$$$ 79139 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2324 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8608 -6.1154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8608 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1599 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1599 -5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 1.3846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 19 2 0 0 0 0 M END > 79139 > October 2011 > DTP/NCI DIS export via PP > 54-82-0 > Consistent with Molecular Formula > C17H14N2 > 246 $$$$ 81703 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -8.3687 -2.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -3.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -5.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 -5.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -6.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -6.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2786 -5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8887 -6.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7868 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0070 -7.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5152 -7.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -3.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 81703 > October 2011 > DTP/NCI DIS export via PP > 5531-70-4 > Consistent with Molecular Formula > C15H16N2 > 224 $$$$ 83715 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 4 10 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 M END > 83715 > October 2011 > DTP/NCI DIS export via PP > 6584-41-4 > Consistent with Molecular Formula > C16H13N3 > 247 $$$$ 88998 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -5.1138 0.1709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5712 2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3287 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8391 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7888 -0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 -0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 0.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 -2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -2.8442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 -2.8291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 88998 > October 2011 > DTP/NCI DIS export via PP > 63142-83-6 > Consistent with Molecular Formula > C10H15Cl2NO > 236 $$$$ 93817 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7298 -3.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 -5.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -7.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -4.3611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -2.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -5.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -5.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -5.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 -5.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3526 -5.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6516 -5.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 -7.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6516 -7.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3526 -8.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 4 17 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 93817 > October 2011 > DTP/NCI DIS export via PP > 17371-99-2 > Consistent with Molecular Formula > C13H9NOS > 227 > 2-Benzoxazolinethione, 5-phenyl- $$$$ 102086 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 7 1 8 -1 M END > 102086 > October 2011 > DTP/NCI DIS export via PP > 74051-52-8 > Consistent with Molecular Formula > C10H11N3O2S > 237 > 1-Allyl-3-(3'-nitrophenyl)-2-thiourea > Urea, 1-allyl-3-(m-nitrophenyl)-2-thio- > Thiourea, N-(3-nitrophenyl)-N'-2-propenyl- $$$$ 106570 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.9800 -5.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -3.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -8.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -5.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -7.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 -8.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 -7.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 -5.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 -6.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -7.8365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -6.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -4.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -3.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 106570 > October 2011 > DTP/NCI DIS export via PP > 1866-43-9 > Consistent with Molecular Formula > C14H14N4 > 238 > Rolodine > Rolodin > BW 58271 > BW 58 271 > BW 58-271 > 2-Methyl-4-(benzylamino)-pyrrolo-[2,3d]pyrimidine > 4-(Benzylamino)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine > WLN: T56 BM GN INJ FM1R& H1 > 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 2-methyl-N-(phenylmethyl)- > 7H-Pyrrolo[2,3-d]pyrimidine, 4-(benzylamino)-2-methyl- $$$$ 109174 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 109174 > October 2011 > DTP/NCI DIS export via PP > 27132-52-1 > Consistent with Molecular Formula > C13H11N3O2 > 241 $$$$ 117554 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 2.4510 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -4.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -4.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -8.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -9.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 -5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -7.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 -8.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -7.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 117554 > October 2011 > DTP/NCI DIS export via PP > 4528-68-1 > Consistent with Molecular Formula > C18H18O > 250 > 4,4-Diphenylcyclohexanone > Cyclohexanone, 4,4-diphenyl- > Cyclohexanone, 4,4-diphenyl- $$$$ 122297 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.8536 -4.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2718 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5218 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2718 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5218 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7718 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > 122297 > October 2011 > DTP/NCI DIS export via PP > 1018-36-6 > Consistent with Molecular Formula > C10H13N3O2S > 239 $$$$ 126757 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.4064 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -6.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -7.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 -6.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -4.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -6.8736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -4.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -4.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -3.0620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3035 -7.1601 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.6026 -6.4101 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.3035 -8.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > 126757 > October 2011 > DTP/NCI DIS export via PP > 41926-59-4 > Consistent with Molecular Formula > C8H8N6O2 > 220 > 1-(5-nitro-1H-benzo[d]imidazol-2-yl)guanidine $$$$ 56906 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 56906 > October 2011 > DTP/NCI DIS export via PP > 89897-46-1 > Consistent with Molecular Formula > C7H10N4O2S > 214 $$$$ 85179 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -4.1716 -9.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 85179 > October 2011 > DTP/NCI DIS export via PP > 13452-67-0 > Consistent with Molecular Formula > C10H12ClF2N > 220 $$$$ 89249 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > 89249 > October 2011 > DTP/NCI DIS export via PP > 41578-77-2 > Consistent with Molecular Formula > C10H12N2O4 > 224 $$$$ 96491 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 4.8266 1.9751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7608 2.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0598 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0598 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7608 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 3.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 2.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7608 -2.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4618 -3.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3589 -0.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6579 -0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 96491 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H23N3O2 > 241 $$$$ 102288 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 9.2848 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1664 4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 4.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 5.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 4.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2848 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 3.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 1.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 3.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 2.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 102288 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H15N3O > 205 $$$$ 106863 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 106863 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H10N2O3 > 242 $$$$ 109466 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 109466 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H15NO3 > 245 $$$$ 117741 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.5221 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > 117741 > October 2011 > DTP/NCI DIS export via PP > 76594-24-6 > Consistent with Molecular Formula > C10H7N3O3 > 217 $$$$ 122376 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.4194 -0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1321 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4312 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7302 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0293 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4312 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0293 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1321 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7302 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 M END > 122376 > October 2011 > DTP/NCI DIS export via PP > 21053-55-4 > Consistent with Molecular Formula > C15H14O2 > 226 $$$$ 128141 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 128141 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H20N2O2 > 236 $$$$ 70959 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.5221 7.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 70959 > October 2011 > DTP/NCI DIS export via PP > 7150-30-3 > Consistent with Molecular Formula > C6H5ClN4O2 > 201 $$$$ 85326 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 85326 > October 2011 > DTP/NCI DIS export via PP > 5096-97-9 > Consistent with Molecular Formula > C8H13N5O2 > 211 $$$$ 89258 CML DOM 09261310112D 17 20 0 0 0 0 0 0 0 0999 V2000 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END > 89258 > October 2011 > DTP/NCI DIS export via PP > 200-23-7 > Consistent with Molecular Formula > C16H10O > 218 > Benzo[kl]xanthene > Benzo[kl]xanthene $$$$ 98683 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 3.5230 -1.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -3.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -6.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4201 -3.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3102 -0.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 -1.8884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7284 -3.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -1.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4201 -2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 -4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -4.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -0.1020 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8220 0.6480 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4201 0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3102 -5.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > 98683 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H5N5O4 > 211 $$$$ 103770 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -4.1099 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -0.8728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 0.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 1.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 -0.9134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 0.5677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 -1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -0.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 1.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 103770 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H3N5OS2 > 213 $$$$ 108235 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -9.8433 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 M END > 108235 > October 2011 > DTP/NCI DIS export via PP > 64000-76-6 > Consistent with Molecular Formula > C11H11N5O > 229 $$$$ 109719 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 3.1844 6.9918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 7.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 5.4664 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 5.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 M END > 109719 > October 2011 > DTP/NCI DIS export via PP > 7639-52-3 > Consistent with Molecular Formula > C10H6ClN3 > 204 $$$$ 117922 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 2.0490 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 117922 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H6N4O4 > 210 $$$$ 122987 CML DOM 09261310112D 16 21 0 0 0 0 0 0 0 0999 V2000 3.4189 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 3.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 4.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 4.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 1.9967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 0.6421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 122987 > October 2011 > DTP/NCI DIS export via PP > 93045-13-7 > Consistent with Molecular Formula > C14H16N2 > 212 $$$$ 128737 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -10.8657 1.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 1.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 2.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6120 -0.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -2.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -2.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -3.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6157 2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8657 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1157 2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6157 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1157 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -3.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 128737 > October 2011 > DTP/NCI DIS export via PP > 29528-22-1 > Consistent with Molecular Formula > C12H10N4 > 210 $$$$ 71795 CML DOM 09261310112D 20 23 0 0 0 0 0 0 0 0999 V2000 -10.3563 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -6.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 20 1 0 0 0 0 M END > 71795 > October 2011 > DTP/NCI DIS export via PP > 519-23-3 > Consistent with Molecular Formula > C17H14N2 > 246 > NSC 71795 > Ellipticine > ELLIPTICINE > Elliptisine > ELLIPTICINE > 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole > WLN: T D6 B656 FN LMJ C1 J1 > 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl- > 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl- $$$$ 87352 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1226 -3.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6178 -7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -6.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 -8.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 87352 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H12O3S > 212 $$$$ 89723 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3869 8.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 7.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 7.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 6.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 6.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 5.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 5.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 6.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 9.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 3.8299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 3.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 2.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 3.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 8.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 7.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 89723 > October 2011 > DTP/NCI DIS export via PP > 54179-10-1 > Consistent with Molecular Formula > C8H12N2O4S > 232 $$$$ 98857 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 98857 > October 2011 > DTP/NCI DIS export via PP > 54810-03-6 > Consistent with Molecular Formula > C13H9NS > 211 > 6(5H)-Phenanthridinethione $$$$ 103775 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.5857 -0.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -1.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -2.0780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 0.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -1.8071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 1.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 2.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 2.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 103775 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H4N6OS2 > 228 $$$$ 108750 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 1.8156 -2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -4.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -5.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -7.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -7.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -8.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -6.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -7.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -9.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -9.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -9.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -9.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -11.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 -8.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -9.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -7.1857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 108750 > October 2011 > DTP/NCI DIS export via PP > 28858-03-9 > Consistent with Molecular Formula > C16H14N2O > 250 $$$$ 111552 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 M END > 111552 > October 2011 > DTP/NCI DIS export via PP > 40420-48-2 > Consistent with Molecular Formula > C12H10O3 > 202 $$$$ 120286 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -5.5211 -5.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -5.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 120286 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H8N4OS > 220 $$$$ 123141 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 123141 > October 2011 > DTP/NCI DIS export via PP > 29571-39-9 > Consistent with Molecular Formula > C8H10N2O3S > 214 $$$$ 128751 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 0.7500 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 5.9882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END > 128751 > October 2011 > DTP/NCI DIS export via PP > 3574-96-7 > Consistent with Molecular Formula > C13H9ClN2 > 229 $$$$ 73054 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 73054 > October 2011 > DTP/NCI DIS export via PP > 6830-78-0 > Consistent with Molecular Formula > C14H10N4 > 234 > Diphenyl-s-tetrazine > 3,6-Diphenyltetrazine > 3,6-Diphenyl-s-tetrazine > 3,6-Diphenyl-sym-tetrazine > 3,6-Diphenyl-1,2,4,5-tetrazine > 1,2,4,5-Tetrazine, 3,6-diphenyl- > s-Tetrazine, 3,6-diphenyl- $$$$ 87822 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -8.5442 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.3481 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 87822 > October 2011 > DTP/NCI DIS export via PP > 3325-34-6 > Consistent with Molecular Formula > C10H17N2O3P > 244 $$$$ 91516 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -8.0687 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 91516 > October 2011 > DTP/NCI DIS export via PP > 35779-39-6 > Consistent with Molecular Formula > C12H8N2O2 > 212 > 3,3'-Pyridil > Ethanedione, di-3-pyridinyl- $$$$ 99796 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -6.9554 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -2.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 6 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 99796 > October 2011 > DTP/NCI DIS export via PP > 481-71-0 > Consistent with Molecular Formula > C12H6O5 > 230 > Khellinquinone > Khelline-quinone $$$$ 106208 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1263 6.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 2.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 1.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 1.3582 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 4.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 3.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 5.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 7.8669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 4.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 106208 > October 2011 > DTP/NCI DIS export via PP > 74037-43-7 > Consistent with Molecular Formula > C11H10ClN5 > 248 > 3-[(o-Chlorophenyl)azo]-2,6-diaminopyridine > Pyridine, 3-[(o-chlorophenyl)azo]-2,6-diamino- > 2,6-Pyridinediamine, 3-[(2-chlorophenyl)azo]- $$$$ 108753 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.2628 6.1154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 7.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8608 6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5618 5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5618 3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8608 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4589 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5618 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8608 0.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 0.1154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 3 0 0 0 0 16 17 3 0 0 0 0 M END > 108753 > October 2011 > DTP/NCI DIS export via PP > 30197-76-3 > Consistent with Molecular Formula > C13H11N3 > 209 $$$$ 112677 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0409 -5.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -6.4404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -6.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -6.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -6.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -9.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -8.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -7.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -7.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -9.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -10.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -10.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -4.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -4.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 112677 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16N2O > 240 $$$$ 120307 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 3.6226 -1.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 0.7381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1270 -0.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 -3.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 120307 > October 2011 > DTP/NCI DIS export via PP > 15908-70-0 > Consistent with Molecular Formula > C11H9N5O > 227 $$$$ 124146 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 0.2435 -5.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -4.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -4.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 -7.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -5.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -6.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -5.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -6.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -6.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -6.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -7.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 -7.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -8.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -9.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -9.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -10.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 124146 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H15N3O2 > 245 $$$$ 68982 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 68982 > October 2011 > DTP/NCI DIS export via PP > 5051-62-7 > Consistent with Molecular Formula > C8H8Cl2N4 > 231 > Guanabenz > GBZ > Wy-8678 > Wy 8678 base > [(2,6-Dichlorobenzylidene)amino]guanidine > N-(2,6-Dichlorobenzylidene)-N'-amidinohydrazine > Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]- > Guanidine, [(2,6-dichlorobenzylidene)amino]- $$$$ 101653 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.9730 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -9.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 14 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 101653 > October 2011 > DTP/NCI DIS export via PP > 13943-17-4 > Consistent with Molecular Formula > C10H15N3O2 > 209 $$$$ 88811 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3657 -9.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -5.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -7.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 -5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -7.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -8.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -10.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -9.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -10.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 88811 > October 2011 > DTP/NCI DIS export via PP > 6203-91-4 > Consistent with Molecular Formula > C13H12N2O > 212 $$$$ 92207 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -5.5712 -3.6495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > 92207 > October 2011 > DTP/NCI DIS export via PP > 18472-02-1 > Consistent with Molecular Formula > C9H5FN2O3 > 208 $$$$ 100120 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -11.4150 -0.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0415 -1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1598 -2.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4314 2.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 0.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8049 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3131 1.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4314 0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5333 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 -2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9481 -1.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -2.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 M END > 100120 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11N5O > 241 $$$$ 106282 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.1317 8.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 8.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 7.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 7.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 5.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 7.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 5.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 3.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 3.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 9.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 4.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 4.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 M END > 106282 > October 2011 > DTP/NCI DIS export via PP > 59411-02-8 > Consistent with Molecular Formula > C17H15NO > 249 $$$$ 108972 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -6.6073 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -2.1766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -3.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 -6.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 108972 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H9NO3S > 223 $$$$ 113486 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 113486 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H15N5O > 209 $$$$ 120844 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1945 8.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 4.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 5.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 6.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 5.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 4.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 3.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 1.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 6.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 5.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 7.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 5.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 120844 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H22N2O > 210 $$$$ 125043 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -11.9275 -5.8129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1775 -7.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 -5.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -4.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -2.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9238 -4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7102 -6.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 M END > 125043 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H12N4 > 212 $$$$ 50405 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 3.5262 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 4.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 4.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 2.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > 50405 > October 2011 > DTP/NCI DIS export via PP > 6344-31-6 > Consistent with Molecular Formula > C3H6O4S3 > 202 $$$$ 34488 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 2.9731 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -1.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -4.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9285 -5.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 -5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3920 -7.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -8.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -6.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 -8.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 34488 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H13N5 > 239 $$$$ 88883 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.1444 -8.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -10.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -7.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -10.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -5.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -8.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -9.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -3.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -7.3067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -1.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -5.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -2.8067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -3.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -9.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -8.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -5.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -10.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -7.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 M END > 88883 > October 2011 > DTP/NCI DIS export via PP > 2147-83-3 > Consistent with Molecular Formula > C12H13N3O > 215 $$$$ 92709 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 4.2721 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 M END > 92709 > October 2011 > DTP/NCI DIS export via PP > 5580-87-0 > Consistent with Molecular Formula > C10H14N2O3 > 210 $$$$ 101266 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 2.7852 1.0808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -2.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 -2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 0.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 2.9432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 3.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 101266 > October 2011 > DTP/NCI DIS export via PP > 13515-36-1 > Consistent with Molecular Formula > C12H17N3O > 219 $$$$ 106461 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -6.9236 6.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 2.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 3.6413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9415 1.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1952 3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 5.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2971 5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9072 6.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0255 8.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5337 7.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 106461 > October 2011 > DTP/NCI DIS export via PP > 2726-92-3 > Consistent with Molecular Formula > C12H8N4S > 240 $$$$ 109084 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -5.2966 -5.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -3.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -5.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1937 -6.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -6.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5956 -7.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1937 -7.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -8.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -6.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -7.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -8.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -5.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 109084 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H14N2O > 214 $$$$ 114490 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0491 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 114490 > October 2011 > DTP/NCI DIS export via PP > 3488-55-9 > Consistent with Molecular Formula > C14H14N2O > 226 $$$$ 121781 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3096 -8.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -6.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -9.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -6.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -9.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -8.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -8.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -9.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 -6.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -6.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -5.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -4.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -5.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -4.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -8.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -1.6033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 M END > 121781 > October 2011 > DTP/NCI DIS export via PP > 29602-15-1 > Consistent with Molecular Formula > C14H12N2O2 > 240 $$$$ 125727 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 5.3299 2.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 -2.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5799 -0.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5799 1.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3299 2.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3299 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3299 -2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8299 0.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 125727 > October 2011 > DTP/NCI DIS export via PP > 6306-20-3 > Consistent with Molecular Formula > C10H14N2O2S > 226 $$$$ 42212 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -5.2838 2.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 -2.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -0.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8657 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6157 2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1157 2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6120 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -2.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6157 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8657 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -3.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -2.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1157 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 42212 > October 2011 > DTP/NCI DIS export via PP > 641-63-4 > Consistent with Molecular Formula > C14H9NO2 > 223 > Pyrophthalone > 2-(2-Pyridyl)-1,3-indandione > 2-(2'-Pyridyl)-indan-1,3-dione > 2-(1,3-Dioxohydrindenyl-(2))pyridine > 1H-Indene-1,3(2H)-dione, 2-(2-pyridinyl)- > 1,3-Indandione, 2-(2-pyridyl)- $$$$ 34769 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -9.2694 -0.4586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8513 2.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8877 0.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 -0.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6377 3.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3877 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 4.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9368 5.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3387 5.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 0.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 34769 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H8ClN3O3 > 218 $$$$ 88962 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6317 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -4.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 M END > 88962 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H10O5 > 210 $$$$ 92794 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8702 1.6005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 92794 > October 2011 > DTP/NCI DIS export via PP > 77806-34-9 > Consistent with Molecular Formula > C12H11N3O3 > 245 $$$$ 101777 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.6656 -1.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -3.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -2.1595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -2.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9646 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9646 -3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6656 -4.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4418 -3.3991 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.9548 -1.9895 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.4060 -4.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 -5.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -4.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 11 1 12 -1 M END > 101777 > October 2011 > DTP/NCI DIS export via PP > 20926-58-3 > Consistent with Molecular Formula > C8H15N2O5P > 250 $$$$ 106506 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -8.3686 -2.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -3.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 -5.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 -5.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -6.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -6.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2786 -5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8887 -6.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7868 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0070 -7.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5152 -7.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -3.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -5.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 106506 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H12N2O > 224 > Carbazole-2-acetamide $$$$ 109086 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 0.6382 3.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -1.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -4.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 3.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 2.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 1.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 109086 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16N2O > 228 $$$$ 114831 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 114831 > October 2011 > DTP/NCI DIS export via PP > 91179-44-1 > Consistent with Molecular Formula > C10H13NO6 > 243 $$$$ 122280 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 1.2077 4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 5.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 4.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 3.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 2.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 5.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 0.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 4.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6655 4.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6655 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4155 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 122280 > October 2011 > DTP/NCI DIS export via PP > 19950-83-5 > Consistent with Molecular Formula > C10H8N2OS > 204 > 1H-[1,4]Thiazino[4,3-a]benzimidazol-4(3H)-one $$$$ 126405 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -8.1321 -0.9223 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1237 -4.0259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 0.9959 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 -4.0259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -0.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -1.9260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > 126405 > October 2011 > DTP/NCI DIS export via PP > 17581-52-1 > Consistent with Molecular Formula > C5H2Cl4N2 > 232 $$$$ 50572 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2324 8.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 8.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 6.1154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 7.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 7.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 7.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 8.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 3.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 8.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 2 7 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 50572 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H16N4S > 248 $$$$ 118723 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 7.5197 1.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 118723 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H17N3 > 239 $$$$ 129260 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.6069 -7.7474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -5.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -5.3657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -3.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -2.7256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -7.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -8.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -8.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -10.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -6.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -3.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -10.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -7.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 129260 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H8FN3S2 > 241 $$$$ 143348 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3750 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 7.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 143348 > October 2011 > DTP/NCI DIS export via PP > 21487-27-4 > Consistent with Molecular Formula > C13H13N3S > 243 $$$$ 152551 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -7.5312 1.5885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -3.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2568 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5559 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9578 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9578 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5559 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2568 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5312 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0677 3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 152551 > October 2011 > DTP/NCI DIS export via PP > 25387-27-3 > Consistent with Molecular Formula > C15H12N2O > 236 $$$$ 159031 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 8.1168 -0.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2315 0.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8716 -2.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5726 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1707 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1707 -4.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5726 -4.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2735 -2.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8716 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 159031 > October 2011 > DTP/NCI DIS export via PP > 5883-96-5 > Consistent with Molecular Formula > C15H13NO > 223 $$$$ 166583 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.0857 0.6098 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -2.3312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 1.1226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -1.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 2.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -0.9996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > 166583 > October 2011 > DTP/NCI DIS export via PP > 58885-15-7 > Consistent with Molecular Formula > C6H4Cl2N4O > 219 $$$$ 177989 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 2.2441 4.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 5.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 3.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 2.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 1.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7902 4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 1.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 2.5176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7537 3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2902 4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1803 2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2950 3.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4922 1.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9188 1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0335 2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 177989 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H15NO4 > 237 $$$$ 204920 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 -8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5000 -2.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 204920 > October 2011 > DTP/NCI DIS export via PP > 1023-66-1 > Consistent with Molecular Formula > C13H10N2O2 > 226 $$$$ 236246 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0408 -2.7424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2592 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.6634 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0652 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 2.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -1.8721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1908 -3.1966 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6074 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 2.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 M CHG 4 1 -1 3 1 7 1 8 -1 M END > 236246 > October 2011 > DTP/NCI DIS export via PP > 17036-81-6 > Consistent with Molecular Formula > C11H11N3O3 > 233 $$$$ 282187 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -5.5245 5.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 5.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.0245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 6.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 6.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 8.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 9.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 9.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 8.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 4.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 282187 > October 2011 > DTP/NCI DIS export via PP > 71848-08-3 > Consistent with Molecular Formula > C12H9FN2O3 > 248 > Carbamic acid, (4-fluorophenyl)-, 1,2-dihydro-2-oxo-3-pyridinyl ester $$$$ 293780 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.8700 5.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 5.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 5.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 3.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 5.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 4.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 5.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 4.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 6.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 6.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 5.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5490 8.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 293780 > October 2011 > DTP/NCI DIS export via PP > 60287-96-9 > Consistent with Molecular Formula > C14H11NO > 209 $$$$ 130872 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 3 0 0 0 0 M END > 130872 > October 2011 > DTP/NCI DIS export via PP > 23904-12-3 > Consistent with Molecular Formula > C15H12N2O > 236 $$$$ 144958 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 144958 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H10N2O3 > 242 $$$$ 153330 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -4.7166 -3.4939 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -3.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -7.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -5.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0901 -4.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 -4.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7002 -6.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 -5.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 -7.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3267 -7.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -5.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -6.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -3.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 153330 > October 2011 > DTP/NCI DIS export via PP > 19819-15-9 > Consistent with Molecular Formula > C11H12N2OS > 220 $$$$ 159632 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -9.0483 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2265 -3.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2623 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 1 0 0 0 5 9 1 0 0 0 0 5 13 1 6 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 M END > 159632 > October 2011 > DTP/NCI DIS export via PP > 53043-28-0 > Consistent with Molecular Formula > C12H12O5 > 236 > Austdiol > AUSTIDIOL > 6H-2-Benzopyran-5-carboxaldehyde, 7,8-dihydro-7,8-dihydroxy-3,7-dimethyl-6-oxo-, (7R-trans)- $$$$ 170001 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 4.6795 4.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 4.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 1.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4156 -0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 2.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 3.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 M END > 170001 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H6O5 > 206 $$$$ 179818 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 179818 > October 2011 > DTP/NCI DIS export via PP > 1207-96-1 > Consistent with Molecular Formula > C13H8ClN > 214 $$$$ 204976 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -9.4683 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 204976 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12N2O > 212 $$$$ 240502 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.5138 4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 5.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 5.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 7.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 6.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 7.9054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 3.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 4.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 1.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 6.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 240502 > October 2011 > DTP/NCI DIS export via PP > 90153-48-3 > Consistent with Molecular Formula > C8H12ClNO3 > 206 $$$$ 284234 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8505 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 4.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 2.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 5.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 8.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 6.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 284234 > October 2011 > DTP/NCI DIS export via PP > 71848-00-5 > Consistent with Molecular Formula > C13H11NO4 > 245 $$$$ 294154 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 2.9773 0.8529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -2.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 -3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 -3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9891 -2.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -4.7290 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4163 -4.4172 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3470 -6.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -5.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > 294154 > October 2011 > DTP/NCI DIS export via PP > 62195-19-1 > Consistent with Molecular Formula > C8H6ClN3O2 > 212 $$$$ 131388 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.4707 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 131388 > October 2011 > DTP/NCI DIS export via PP > 33080-87-4 > Consistent with Molecular Formula > C9H15N5O > 209 $$$$ 144982 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.8820 7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 4.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 4.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 6.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 4.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 2.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 8.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 9.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 10.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 144982 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H18O4 > 226 $$$$ 153365 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -6.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6154 1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0926 1.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1024 3.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0666 4.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5535 5.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6252 3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 M END > 153365 > October 2011 > DTP/NCI DIS export via PP > 52019-05-3 > Consistent with Molecular Formula > C8H15N3O6 > 249 > Xylopyranoside, methyl 3-deoxy-3-(3-methyl-3-nitrosoureido), .beta.-D- $$$$ 163144 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -6.7472 3.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2107 1.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9364 1.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2354 1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6373 1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6373 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2354 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9364 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2107 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7472 -2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -1.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -0.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 -3.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -4.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 -5.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 163144 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H9N3O > 211 $$$$ 170578 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 -6.9732 -2.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5097 -3.6755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 -3.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -4.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -4.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -5.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -5.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 -6.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5097 -6.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8832 -5.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3914 -4.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4933 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6116 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 -7.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -3.3891 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1130 -4.1391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1860 -1.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 170578 > October 2011 > DTP/NCI DIS export via PP > 68925-98-4 > Consistent with Molecular Formula > C12H7NO3S > 245 > 3-Nitrodibenzothiophene-5-oxide > Dibenzothiophene, 3-nitro-, 5-oxide $$$$ 182400 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -9.2054 -1.8901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 -4.8901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -1.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -4.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 182400 > October 2011 > DTP/NCI DIS export via PP > 74840-07-6 > Consistent with Molecular Formula > C6H2Cl2N4O2 > 233 $$$$ 205843 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2768 -3.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -4.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 205843 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16N2O2 > 244 $$$$ 255025 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.6893 2.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 1.4845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -1.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -3.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4288 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4288 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1788 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > 255025 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H14N2O2S > 226 $$$$ 288519 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 288519 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H8N4O2 > 240 > 4H-Pyrimido[1,2-a]-1,3,5-triazin-4-one, 2-phenoxy- $$$$ 294161 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 2.8928 -1.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -4.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -2.8081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -2.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -4.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 1.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -5.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 -4.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 -5.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 -6.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 -7.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -6.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 294161 > October 2011 > DTP/NCI DIS export via PP > 63195-21-1 > Consistent with Molecular Formula > C14H14N4 > 238 $$$$ 131986 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 131986 > October 2011 > DTP/NCI DIS export via PP > 15093-37-5 > Consistent with Molecular Formula > C11H16N2S > 208 > Thiourea, N-(1-methylpropyl)-N'-phenyl- > Urea, 1-sec-butyl-3-phenyl-2-thio- $$$$ 148170 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7500 3.3901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 6.0302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1718 7.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 2.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 148170 > October 2011 > DTP/NCI DIS export via PP > 21111-46-6 > Consistent with Molecular Formula > C8H7ClN4S > 227 $$$$ 153399 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0284 2.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -2.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 2.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > 153399 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H11NO2 > 237 $$$$ 164208 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -3.6218 -6.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -5.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 -8.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 -8.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5762 -7.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 -4.3967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 -4.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5143 -3.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -4.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -5.6957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -5.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -4.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -4.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 -5.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 164208 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H20N2O > 220 $$$$ 170621 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.9731 3.6495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9731 2.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 170621 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H10N2O2 > 202 $$$$ 190336 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -4.8211 -8.1495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 190336 > October 2011 > DTP/NCI DIS export via PP > 2371-32-6 > Consistent with Molecular Formula > C8H10BrN3O > 244 > Glycine, N-(3-bromophenyl)-, hydrazide $$$$ 210816 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 7.4192 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > 210816 > October 2011 > DTP/NCI DIS export via PP > 25849-49-4 > Consistent with Molecular Formula > C12H9N3O3 > 243 $$$$ 261037 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.0349 0.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -2.2947 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7936 -3.1509 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3826 -2.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 2 6 1 7 -1 M END > 261037 > October 2011 > DTP/NCI DIS export via PP > 13551-87-6 > Consistent with Molecular Formula > C7H11N3O4 > 201 > Misonidazole > Ro 7-0582 > RO 7-0582 > MISONIDAZOLE > 1-(2-Nitro-1-imidazolyl)-3-methoxy-2-propanol > 1-(2-Hydroxy-3-methoxypropyl)-2-nitroimidazole > .alpha.-(Methoxymethyl)-2-nitroimidazole-1-ethanol > 1H-Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro- > Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro- $$$$ 289090 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 289090 > October 2011 > DTP/NCI DIS export via PP > 70486-24-7 > Consistent with Molecular Formula > C13H12ClN3 > 246 $$$$ 294623 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.1899 7.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 7.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 5.4488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 4.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 6.8754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 5.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 6.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 8.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 9.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 11.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9604 10.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 9.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 8.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 5.9889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 3.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 8.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 294623 > October 2011 > DTP/NCI DIS export via PP > 51883-88-6 > Consistent with Molecular Formula > C13H14N4O > 242 $$$$ 133195 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 -2.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 133195 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H11N3O3S > 229 $$$$ 149046 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -10.9169 -3.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7693 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1208 -1.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4178 -1.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0841 -3.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4545 -3.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0193 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5193 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7693 0.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0683 1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 -3.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 -2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 -0.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -1.5312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 149046 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H10ClNO3 > 228 $$$$ 154295 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 3.5672 2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 0.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 1.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -0.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8109 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5119 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 -3.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5119 -3.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8109 -3.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 2.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 2.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 3 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 M END > 154295 > October 2011 > DTP/NCI DIS export via PP > 23598-54-1 > Consistent with Molecular Formula > C13H13NO3 > 231 > 2-Oxazolidinone, 3-phenyl-5-[(2-propynyloxy)methyl]- > 2-Oxazolidinone, 3-phenyl-5-[(2-propynyloxy)methyl]- $$$$ 164511 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 164511 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H18N2O > 206 $$$$ 174027 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 174027 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H8O6 > 212 $$$$ 193043 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 0.7500 1.9906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.7406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 0.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1756 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0573 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 M END > 193043 > October 2011 > DTP/NCI DIS export via PP > 14783-83-6 > Consistent with Molecular Formula > C10H9ClN4 > 221 > Pyrrolo[1,5-b:2,3-c']dipyridazine, 8-chloro-6,7-dihydro-3-methyl- > Pyrrolo[1,5-b:2,3-c']dipyridazine, 8-chloro-6,7-dihydro-3-methyl- $$$$ 215276 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 215276 > October 2011 > DTP/NCI DIS export via PP > 5394-59-2 > Consistent with Molecular Formula > C12H14O3 > 206 > 4-(2,5-Xylyl)-4-oxobutanoic acid > .beta.-(2,5-Dimethylbenzoyl)propionic acid > Benzenebutanoic acid, 2,5-dimethyl-.gamma.-oxo- > Propionic acid, 3-(2,5-dimethylbenzoyl)- $$$$ 261610 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 261610 > October 2011 > DTP/NCI DIS export via PP > 57609-69-5 > Consistent with Molecular Formula > C13H18N2O > 218 > 2-Propenamide, 2-methyl-N-[4-[(1-methylethyl)amino1phenyl]- $$$$ 289365 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 289365 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H8ClNO3 > 250 $$$$ 295404 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 5.6883 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 -0.9090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 0.5176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6519 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6556 -2.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5863 -0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 -2.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 295404 > October 2011 > DTP/NCI DIS export via PP > 51068-11-2 > Consistent with Molecular Formula > C12H10N2OS > 230 $$$$ 133356 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.7500 2.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 5.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 3.9138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 1.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 5.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 8.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9769 7.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1942 6.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 8.1073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8202 6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 11 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 133356 > October 2011 > DTP/NCI DIS export via PP > 6926-49-4 > Consistent with Molecular Formula > C8H6N8 > 214 $$$$ 149286 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 149286 > October 2011 > DTP/NCI DIS export via PP > 3939-04-6 > Consistent with Molecular Formula > C15H12N2O > 236 > 1,4-Pentadien-3-one, 1,5-di-3-pyridyl- $$$$ 156616 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9248 -0.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 0.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -0.1772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 2.2197 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 0.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -1.5190 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4337 -1.1321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5949 -2.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 10 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > 156616 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H5N5O3S > 215 $$$$ 164678 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.9978 0.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 0.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -1.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 4.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 3 0 0 0 0 M END > 164678 > October 2011 > DTP/NCI DIS export via PP > 60138-29-6 > Consistent with Molecular Formula > C11H13N3O > 203 $$$$ 175412 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 3.1664 -2.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -4.2879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -2.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 -1.5744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 -4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -3.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -3.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 0.2121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6546 -5.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1218 -5.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -6.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 -7.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 -9.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 175412 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10N4O2S > 238 $$$$ 196148 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 2.0490 2.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > 196148 > October 2011 > DTP/NCI DIS export via PP > 54767-77-0 > Consistent with Molecular Formula > C7H11N3O2S > 201 $$$$ 220030 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 2.1226 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 8.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 8.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 3 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 220030 > October 2011 > DTP/NCI DIS export via PP > 52535-37-2 > Consistent with Molecular Formula > C14H19NO > 217 $$$$ 274905 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 274905 > October 2011 > DTP/NCI DIS export via PP > 5000-31-7 > Consistent with Molecular Formula > C14H11N3 > 221 $$$$ 290307 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.1969 1.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 0.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 2.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 0.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -1.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 2.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 0.2307 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0078 1.6583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5535 -0.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > 290307 > October 2011 > DTP/NCI DIS export via PP > 61190-66-7 > Consistent with Molecular Formula > C9H10N2O4 > 210 $$$$ 298197 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.4755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -0.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 0.8677 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 8.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 298197 > October 2011 > DTP/NCI DIS export via PP > 2246-46-0 > Consistent with Molecular Formula > C9H7N3O2S > 221 $$$$ 139257 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.4555 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 1.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -0.1062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -0.2630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -2.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9555 -2.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7055 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2055 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9555 -2.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2055 -4.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7055 -4.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 139257 > October 2011 > DTP/NCI DIS export via PP > 14901-16-7 > Consistent with Molecular Formula > C10H9N3S2 > 235 > U 14624 > U-14,624 > 1-Phenyl-3-(2-thiazolyl)thiourea > Thiourea, N-phenyl-N'-2-thiazolyl- > Urea, 1-phenyl-3-(2-thiazolyl)-2-thio- $$$$ 150954 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.3236 -7.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -11.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -11.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 M END > 150954 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H17NS > 231 > 4H-1,3-Thiazine, 5,6-dihydro-4,4-dimethyl-2-(2-phenylethenyl)- $$$$ 157767 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 157767 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H9NO5 > 211 $$$$ 165883 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 165883 > October 2011 > DTP/NCI DIS export via PP > 42414-19-7 > Consistent with Molecular Formula > C14H13NO2 > 227 $$$$ 175415 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.4131 -4.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -6.9243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -3.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -2.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 -5.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4168 -5.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 -6.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -4.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9459 -4.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 -5.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8840 -4.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9570 -7.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -3.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 -2.4929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 -5.3461 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -3.4559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 175415 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H7F3N4 > 216 $$$$ 197049 CML DOM 09261310112D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9112 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -0.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 2.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 1.9787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -0.5688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 -1.9008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -2.7101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 197049 > October 2011 > DTP/NCI DIS export via PP > 3354-38-9 > Consistent with Molecular Formula > C6H7NO2S3 > 221 $$$$ 227383 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7500 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 4.6892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 5.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6563 5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 M END > 227383 > October 2011 > DTP/NCI DIS export via PP > 69746-62-9 > Consistent with Molecular Formula > C8H9N3O2S > 211 $$$$ 277806 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9731 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 277806 > October 2011 > DTP/NCI DIS export via PP > 71848-07-2 > Consistent with Molecular Formula > C12H10N2O3 > 230 > 2(1H)-Pyridinone, 3-[[(phenylamino)carbonyl]oxy]- $$$$ 292826 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.5866 -7.3254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -8.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -9.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -7.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -10.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -11.8254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -8.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -9.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -10.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -11.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -8.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -7.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -6.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -8.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -4.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 292826 > October 2011 > DTP/NCI DIS export via PP > 40594-09-0 > Consistent with Molecular Formula > C14H16F2N2 > 250 > Win 35150 > Flucindole > 3-(Dimethylamino)-6,8-difluoro-1,2,3,4-tetrahydrocarbazole > 1H-Carbazol-3-amine, 6,8-difluoro-2,3,4,9-tetrahydro-N,N-dimethyl- $$$$ 298793 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0664 6.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 5.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 5.2291 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5697 3.8195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4980 6.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 7.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 5.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 8.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0961 7.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0961 6.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 4.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 3.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 4.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 4.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 3 1 4 -1 M END > 298793 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H19NO2 > 233 $$$$ 140892 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 140892 > October 2011 > DTP/NCI DIS export via PP > 6986-80-7 > Consistent with Molecular Formula > C13H12N2OS > 244 $$$$ 152393 CML DOM 09261310112D 10 11 0 0 0 0 0 0 0 0999 V2000 -5.7665 1.1761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 0.8896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -2.9640 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -1.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 152393 > October 2011 > DTP/NCI DIS export via PP > 28988-21-8 > Consistent with Molecular Formula > C7H4BrNS > 214 > Thieno[2,3-b]pyridine, 3-bromo- > Thieno[2,3-b]pyridine, 3-bromo- $$$$ 157940 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 7.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 7.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 157940 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H22O3 > 250 $$$$ 166547 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 -4.2024 0.7604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -2.1324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -1.4440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 1.4488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 1.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 -1.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 0.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 3 14 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > 166547 > October 2011 > DTP/NCI DIS export via PP > 58885-19-1 > Consistent with Molecular Formula > C8H6Cl2N4 > 229 $$$$ 176765 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 -9.8433 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 176765 > October 2011 > DTP/NCI DIS export via PP > 2103-44-8 > Consistent with Molecular Formula > C9H10Cl2N2 > 217 $$$$ 202883 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 3 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > 202883 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H13NO2 > 203 $$$$ 234945 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 1.3912 6.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 6.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 5.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 3.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 3.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 1.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3401 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8401 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 3.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 1.3677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0901 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0901 3.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 M END > 234945 > October 2011 > DTP/NCI DIS export via PP > 1671-85-8 > Consistent with Molecular Formula > C12H9N5 > 223 $$$$ 279895 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -5.4000 -6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -3.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -9.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -2.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -10.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -6.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 M END > 279895 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H16O4 > 236 $$$$ 293334 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.6527 0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -1.8451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -3.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 2.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 3.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -3.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 -1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 4.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 4.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -1.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 293334 > October 2011 > DTP/NCI DIS export via PP > 67411-04-5 > Consistent with Molecular Formula > C10H14N2O3 > 210 $$$$ 301168 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 16 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 7 2 0 0 0 0 5 11 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M END > 301168 > October 2011 > DTP/NCI DIS export via PP > 10344-45-3 > Consistent with Molecular Formula > C10H6ClN3S > 236 $$$$ 309971 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -5.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 M END > 309971 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10N2O2S2 > 242 $$$$ 330497 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.2265 1.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 -0.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -1.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -0.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 2.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 1 0 0 0 0 7 8 3 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 330497 > October 2011 > DTP/NCI DIS export via PP > 70-22-4 > Consistent with Molecular Formula > C12H18N2O > 206 > Oxotremorin > Oxytremorine > Oxotremorine > Tremorine, oxo- > 2'-Oxopyrrolidino-1-pyrrolidino-4-butyne > 1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone > WLN: T5NVTJ A2UU2- AT5NTJ > 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]- > 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]- $$$$ 343783 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 4.2714 -4.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 -5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -3.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -6.6483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -4.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2960 -3.9347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2960 -6.3618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -5.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6777 -5.1483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -2.1483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 -3.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 343783 > October 2011 > DTP/NCI DIS export via PP > 73109-44-1 > Consistent with Molecular Formula > C9H10N4S2 > 238 $$$$ 372221 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 372221 > October 2011 > DTP/NCI DIS export via PP > 74526-21-9 > Consistent with Molecular Formula > C12H14N4O > 230 > 1,3,5-Triazin-2(1H)-one, 1-(2,6-dimethylphenyl)-4-(methylamino)- $$$$ 403374 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.1380 0.3851 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 -1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -0.5638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 2.0340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 0.7705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -1.8273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -0.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 403374 > October 2011 > DTP/NCI DIS export via PP > 7464-17-7 > Consistent with Molecular Formula > C8H9ClN4S > 229 $$$$ 479 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.6207 2.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 1.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 3.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 5.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 6.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 4.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 8.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 9.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 7.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 10.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 9.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 7.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 8.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 6.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 5.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 6.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 8.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 5.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 4.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 3.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 7.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 5 1 0 0 0 0 6 20 2 0 0 0 0 7 18 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 M END > 479 > October 2011 > DTP/NCI DIS export via PP > 5343-62-4 > Consistent with Molecular Formula > C15H13N3O2 > 267 > 5-BENZYL-5-(3-PYRIDYL)HYDANTOIN $$$$ 6137 CML DOM 09261310112D 14 16 0 0 0 0 0 0 0 0999 V2000 -0.2227 1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 2.1916 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -1.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 0.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -2.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 5 1 0 0 0 0 3 11 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 8 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 M END > 6137 > October 2011 > DTP/NCI DIS export via PP > 6280-78-0 > Consistent with Molecular Formula > C8H7BrO5 > 263 $$$$ 7745 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 2.0490 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 7745 > October 2011 > DTP/NCI DIS export via PP > 5456-14-4 > Consistent with Molecular Formula > C13H16O6 > 268 $$$$ 10865 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 -4.0818 -2.8750 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -1.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -3.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -3.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -4.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -4.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -5.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -5.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 -4.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0654 -5.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 -4.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1837 -6.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -6.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 10865 > October 2011 > DTP/NCI DIS export via PP > 5687-22-9 > Consistent with Molecular Formula > C12H9AsO2 > 260 > Arsafluorinic acid > Dibenzarsenolic acid > 9-Arsafluoreninic acid > 5-HYDROXY-5H-DIBENZARSOLE, 5-OXIDE > Dibenzarsenole, 5-hydroxy-, 5-oxide > 5H-Dibenzarsole, 5-hydroxy-, 5-oxide > 5H-Dibenzarsole, 5-hydroxy-, 5-oxide $$$$ 11912 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -8.5443 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 11912 > October 2011 > DTP/NCI DIS export via PP > 1612-64-2 > Consistent with Molecular Formula > C19H18N2 > 274 > 2-(4-Dimethylaminostyryl)quinoline > 2-[p-(Dimethylamino)styryl]quinoline > 2-[4'-N,N-Dimethylaminostyryl]quinoline > Quinoline, 2-[p-(dimethylamino)styryl]- > 2-[p-(N,N-Dimethylaminostyryl)]quinoline > N,N-Dimethyl-4-[2-(2-quinolinyl)ethenyl]benzenamine > Benzenamine, N,N-dimethyl-4-[2-(2-quinolinyl)ethenyl]- $$$$ 311074 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.1524 1.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -0.9007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -2.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -1.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 0.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 -3.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 2.9630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1511 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3384 4.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > 311074 > October 2011 > DTP/NCI DIS export via PP > 91300-62-8 > Consistent with Molecular Formula > C6H6N6O2S > 226 > 1H-1,2,4-Triazole, 3-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- > 1H-1,2,4-Triazole, 3-[(1-methyl-4-nitro-1H-imidazole-5-yl)thio]- $$$$ 332473 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.1771 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 0.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7353 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7353 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2353 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2353 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9853 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4853 2.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 4.6891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 3 0 0 0 0 M END > 332473 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H6ClN5 > 220 $$$$ 353451 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.6769 0.8954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -3.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 0.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -1.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -0.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 2.6474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -1.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > 353451 > October 2011 > DTP/NCI DIS export via PP > 85622-95-3 > Consistent with Molecular Formula > C7H7ClN6O2 > 243 > AZOLASTONE > Azolastone > Mitozolomide > Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3-(2-chloroethyl)-3,4-dihydro-4-oxo- $$$$ 373427 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.2231 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3995 3.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > 373427 > October 2011 > DTP/NCI DIS export via PP > 57824-29-0 > Consistent with Molecular Formula > C8H11N3O4S > 245 $$$$ 503425 CML DOM 09261310112D 12 13 0 0 0 0 0 0 0 0999 V2000 -6.6073 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -3.4635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 M END > 503425 > October 2011 > DTP/NCI DIS export via PP > 51618-29-2 > Consistent with Molecular Formula > C7H4ClNS2 > 202 $$$$ 1847 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9730 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -3.6496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4682 -2.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9192 -4.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 M END > 1847 > October 2011 > DTP/NCI DIS export via PP > 2484-88-0 > Consistent with Molecular Formula > C12H10N2O3S > 262 > Azobenzene-4-sulfonic acid > p-(Phenylazo)benzenesulfonic acid > Benzenesulfonic acid, p-(phenylazo)- > Benzenesulfonic acid, 4-(phenylazo)- $$$$ 6145 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 6145 > October 2011 > DTP/NCI DIS export via PP > 1159-86-0 > Consistent with Molecular Formula > C20H14O2 > 286 $$$$ 7867 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 1.0245 -0.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 7867 > October 2011 > DTP/NCI DIS export via PP > 5413-95-6 > Consistent with Molecular Formula > C12H9Cl2N5 > 294 $$$$ 11023 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 0.8846 -4.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -3.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -4.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -1.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 11023 > October 2011 > DTP/NCI DIS export via PP > 3299-62-5 > Consistent with Molecular Formula > C16H16N2O2 > 268 > o-Oxalotoluidide $$$$ 12028 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.8726 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 12028 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H22N2O2 > 286 $$$$ 311727 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.8735 3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 3.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 1.1624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 1.0225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3946 4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3946 1.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6936 3.2725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6936 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 2.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 3.3338 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0216 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 311727 > October 2011 > DTP/NCI DIS export via PP > 75464-90-3 > Consistent with Molecular Formula > C7H4N4O2S2 > 240 $$$$ 335048 CML DOM 09261310112D 18 21 0 0 0 0 0 0 0 0999 V2000 -2.0248 6.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 4.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 6.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 6.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 4.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 2.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 5.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 5.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 8.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 9.5648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 10.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 9.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 335048 > October 2011 > DTP/NCI DIS export via PP > 66799-57-3 > Consistent with Molecular Formula > C13H9N3O2 > 239 $$$$ 357683 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.4408 -8.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 -8.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -7.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -10.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -10.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -8.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -6.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -11.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 -10.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -10.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -7.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -5.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -6.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -3.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -3.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -9.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -1.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -4.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 1 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > 357683 > October 2011 > DTP/NCI DIS export via PP > 79127-35-8 > Consistent with Molecular Formula > C10H9NO5 > 223 > XK 213 > ECHINOSPORIN > 1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-5-hydroxy-8-oxo-, (1.alpha.,4a.beta.,5.beta.,7a.beta.)-(-)- > 1,5-(epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-5-hydroxy-8-oxo-, (1.alpha.,4a.beta.,5.beta.,7a.beta.)-, (-)- $$$$ 373535 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -7.0245 2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5245 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 373535 > October 2011 > DTP/NCI DIS export via PP > 91393-02-1 > Consistent with Molecular Formula > C12H12N2O3 > 232 $$$$ 509563 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 509563 > October 2011 > DTP/NCI DIS export via PP > 66695-94-1 > Consistent with Molecular Formula > C13H13N3S > 243 $$$$ 3076 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > 3076 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H15N5 > 265 $$$$ 6731 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 12.1668 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8678 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4659 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4659 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8678 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1668 -4.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 -2.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 0.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 6731 > October 2011 > DTP/NCI DIS export via PP > 14041-81-7 > Consistent with Molecular Formula > C17H18O2 > 254 $$$$ 7962 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 5.5712 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 -9.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5173 -9.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5173 -6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > 7962 > October 2011 > DTP/NCI DIS export via PP > 74525-53-4 > Consistent with Molecular Formula > C18H20O3 > 284 $$$$ 11275 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 11275 > October 2011 > DTP/NCI DIS export via PP > 2099-74-3 > Consistent with Molecular Formula > C12H18N4O3 > 266 $$$$ 12488 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.4811 5.2265 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 3.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 1.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -3.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -4.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -4.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 -1.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -5.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 9 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 M END > 12488 > October 2011 > DTP/NCI DIS export via PP > 81099-86-7 > Consistent with Molecular Formula > C15H11ClN2O > 271 $$$$ 319034 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 2.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2990 3.3481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 319034 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H23N3S > 229 $$$$ 338106 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.9413 -0.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -1.9459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 -0.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -3.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -3.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -2.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -4.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 -2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 -5.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -4.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -5.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7760 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7760 -4.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 -0.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END > 338106 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H8N6O > 240 $$$$ 366807 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7500 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.1766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 1.7584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4504 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6072 3.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3936 4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 366807 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H9N3S2 > 223 $$$$ 375392 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 375392 > October 2011 > DTP/NCI DIS export via PP > 7118-55-0 > Consistent with Molecular Formula > C14H14N2 > 210 $$$$ 515893 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7645 2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1348 1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0781 -0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2916 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9213 -2.5557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 0.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 1.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 -3.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 12 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 11 17 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 515893 > October 2011 > DTP/NCI DIS export via PP > 4833-50-5 > Consistent with Molecular Formula > C13H22N2S > 238 $$$$ 3193 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 7.3187 9.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 10.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 9.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 5.3236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9707 6.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 6.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 3193 > October 2011 > DTP/NCI DIS export via PP > 5391-72-0 > Consistent with Molecular Formula > C12H18N2O3S > 270 $$$$ 6821 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 M END > 6821 > October 2011 > DTP/NCI DIS export via PP > 5416-45-5 > Consistent with Molecular Formula > C19H15NO2 > 289 > Carbamic acid, diphenyl-, phenyl ester $$$$ 8816 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 8816 > October 2011 > DTP/NCI DIS export via PP > 1818-66-2 > Consistent with Molecular Formula > C11H16N4O3 > 252 > 1H-Purine-2,6(3H,7H)-dione, 1,3,7-trimethyl-8-propoxy- $$$$ 11276 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 11276 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H18N4O3 > 266 $$$$ 12633 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 4.0711 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 M END > 12633 > October 2011 > DTP/NCI DIS export via PP > 5410-45-7 > Consistent with Molecular Formula > C8H10AsNO5 > 275 > ANTINEOPLASTIC-12633 $$$$ 321506 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7500 4.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 4.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 5.9462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 5.9882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END > 321506 > October 2011 > DTP/NCI DIS export via PP > 17452-22-1 > Consistent with Molecular Formula > C9H6Cl2N2S > 245 $$$$ 341074 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9050 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -0.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 0.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -0.9280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 -0.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 0.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 1.7043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 1.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 2.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 2.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -2.8910 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7783 -3.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3760 -3.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 4.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > 341074 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H7N7O2S > 241 $$$$ 367428 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 6.9341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 3.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 5.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 6.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 7.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 M END > 367428 > October 2011 > DTP/NCI DIS export via PP > 65905-96-6 > Consistent with Molecular Formula > C7H9FN2O5 > 220 > 5-Pyrimidinecarboxylic acid, 5-fluorohexahydro-4-methoxy- 2,6-dioxo-, methyl ester $$$$ 375997 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 1.0217 3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 1.7479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 4.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 2.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 5.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 4.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 3.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 6.6709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3463 4.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6581 6.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0847 6.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1994 5.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8876 4.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 3.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 375997 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11N5O > 241 $$$$ 601351 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 3.2134 2.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9631 3.0218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 4.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 3.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2596 1.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7596 1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0096 3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 3.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0587 1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0096 4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 0.3590 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1196 -0.8231 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2893 0.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 6 0 0 0 11 14 1 1 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 601351 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H16N4O3 > 240 > RSU 1165 > RSU 1065A > 1H-Imidazole-1-ethanol, .alpha.-[(2,3-dimethyl-1-aziridinyl)methyl]-2-nitro-, trans- > 1H-Imidazole-1-ethanol, .alpha.-[[(2R,3R)-2,3-dimethyl-1-aziridinyl]methyl]-2-nitro-, rel- $$$$ 3247 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 M END > 3247 > October 2011 > DTP/NCI DIS export via PP > 97-44-9 > Consistent with Molecular Formula > C8H10AsNO5 > 275 > SVC > Goyl > Mexyl > 190 F > F 190 > S.V.C. > Amoebal > Osarsol > Oralcid > Orarsan > Osarsal > Paroxyl > Amarsan > Devegan > Nilacid > Monargan > Osvarson > Dynarsan > Osvarsan > Arsaphen > Osarsole > Ginarsol > Vagoflor > Gynoplix > Vagisept > Kubarsol > Limarsol > Spirocid > Spirozid > Arsonine > Pallicid > Stovarsol > Acetarsol > Kharophen > Malagride > Stovarsal > Acetarsone > Ehrlich 594 > Disparicida > Chrlich 594 > Stovarsolan > Fourneau 190 > Acetphenarsine > N-Acetyl-4-hydroxy-m-arsanilic acid > 3-Acetamido-4-hydroxyphenylarsonic acid > 3-Acetamido-4-hydroxybenzenearsonic acid > 3-Acetylamino-4-hydroxyphenylarsonic acid > [3-(Acetylamino)-4-hydroxyphenyl]arsonic acid > [3-(ACETYLAMINO)-4-HYDROXYPHENYL]ARSONIC ACID > WLN: Q-AS-QO&R DQ CMV1 > WLN: Q-AS-QO & R DQ CMV1 > Arsonic acid, [3-(acetylamino)-4-hydroxyphenyl]- > m-Arsanilic acid, N-acetyl-4-hydroxy- $$$$ 6844 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.7697 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 M END > 6844 > October 2011 > DTP/NCI DIS export via PP > 602-98-2 > Consistent with Molecular Formula > C18H12O4 > 292 $$$$ 9782 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2853 -8.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 -5.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -7.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -2.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -5.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -8.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 -8.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -8.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -9.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 -10.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -9.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -10.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7636 -11.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 -6.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -3.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 13 2 1 1 0 0 0 11 3 1 6 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 9782 > October 2011 > DTP/NCI DIS export via PP > 3129-08-6 > Consistent with Molecular Formula > C19H22O2 > 282 > Estra-1,3,5(10),6-tetraen-17-one, 3-hydroxy-1-methyl- > Estra-1,3,5(10),6-tetraen-17-one, 3-hydroxy-1-methyl- $$$$ 11296 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 5.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 3.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 8.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 8.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6809 7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 7.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 17 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 11296 > October 2011 > DTP/NCI DIS export via PP > 6279-37-4 > Consistent with Molecular Formula > C14H14N4O3 > 286 $$$$ 647136 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 647136 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H14N2O > 238 $$$$ 327693 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -11.8210 3.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6642 1.8540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9948 1.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2939 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9820 -0.2233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4902 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8801 0.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 -1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4902 -0.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 -0.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7402 -1.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4902 -2.9782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 -2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 -1.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -0.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 327693 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H8N6O2S2 > 248 $$$$ 343230 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 343230 > October 2011 > DTP/NCI DIS export via PP > 14631-68-6 > Consistent with Molecular Formula > C11H22N4O > 226 $$$$ 367487 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7500 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 1.7584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6072 3.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4504 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 5.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 3 0 0 0 0 M END > 367487 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H7N3OS > 205 $$$$ 379639 CML DOM 09261310112D 17 19 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -2.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3748 -2.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9849 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4521 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9194 -0.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > 379639 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H5ClN6 > 245 $$$$ 646976 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 0.2967 5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 4.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 2.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 4.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 5.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 3.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 2.7725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 6.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 7.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 6.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 5.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4166 8.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8838 8.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 7.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 646976 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11NO4 > 233 $$$$ 4429 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 4429 > October 2011 > DTP/NCI DIS export via PP > 5118-79-6 > Consistent with Molecular Formula > C12H12N10 > 296 > 6,6'-benzene-1,2-diylbis(1,3,5-triazine-2,4-diamine) $$$$ 7218 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 7218 > October 2011 > DTP/NCI DIS export via PP > 15724-70-6 > Consistent with Molecular Formula > C17H15N3O2 > 293 > 3,6-Diacetamidoacridine > 3,6-Bis(acetylamino)acridine > 3,6-Bis-monoacetaminoacridine > Acetamide, N,N'-3,6-acridinediylbis- > Acetamide, N,N'-3,6-acridinediylbis- $$$$ 10173 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 10173 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H18O5 > 278 $$$$ 11624 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 2.1769 -0.1483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 2.4356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -1.2050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5175 -0.5778 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 3.8059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 2.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2953 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6523 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9239 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1441 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 -2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0258 -0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 5.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 11624 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H9ClN4S > 277 $$$$ 154587 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.1318 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -1.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1318 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7299 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0289 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7299 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1318 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 154587 > October 2011 > DTP/NCI DIS export via PP > 33360-36-0 > Consistent with Molecular Formula > C11H17N5 > 219 $$$$ 329284 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 1.3296 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -0.4106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 3.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -0.6971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 0.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 329284 > October 2011 > DTP/NCI DIS export via PP > 16135-22-1 > Consistent with Molecular Formula > C8H8N2O3S > 212 $$$$ 343343 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -3.3073 -0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -2.5288 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -2.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 2.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 1.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 -0.6154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 343343 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H6ClNOS > 224 $$$$ 370367 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7500 2.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 4.6891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 4.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END > 370367 > October 2011 > DTP/NCI DIS export via PP > 51581-47-6 > Consistent with Molecular Formula > C9H7ClN2S > 211 $$$$ 382059 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 1.4574 1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 2.2378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -0.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 -2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 -0.7295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 -3.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9457 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 M END > 382059 > October 2011 > DTP/NCI DIS export via PP > 79123-76-5 > Consistent with Molecular Formula > C11H12N2OS > 220 $$$$ 659107 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.9243 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 1.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 1.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9243 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 -2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -3.8352 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -3.4171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 659107 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12N2OS > 244 $$$$ 5426 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 12 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 M END > 5426 > October 2011 > DTP/NCI DIS export via PP > 5407-46-5 > Consistent with Molecular Formula > C14H10O5 > 258 > 2,6,7-trihydroxy-9-methyl-3H-xanthen-3-one $$$$ 7420 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -7.5197 3.4755 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 7420 > October 2011 > DTP/NCI DIS export via PP > 6284-50-0 > Consistent with Molecular Formula > C13H16BrNO2 > 298 $$$$ 10211 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.2586 -7.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 -1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -3.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -3.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 -4.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 -7.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 -8.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -8.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -10.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -9.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -10.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -9.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 -7.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -8.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -8.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -10.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -10.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -4.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -6.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -3.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 10211 > October 2011 > DTP/NCI DIS export via PP > 6286-88-0 > Consistent with Molecular Formula > C19H13NO2 > 287 $$$$ 11643 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 2.5372 2.1543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 1.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 3.6814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 5.0517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4391 4.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4391 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7759 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6575 -1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3860 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8777 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1493 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7594 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 6.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 11643 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H14ClN5 > 288 $$$$ 306752 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4144 3.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5163 2.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5291 4.6976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8282 3.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 2.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.8726 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 8 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M END > 306752 > October 2011 > DTP/NCI DIS export via PP > 35224-67-0 > Consistent with Molecular Formula > C9H8ClN5O > 238 $$$$ 329676 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -6.6662 4.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7809 5.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 3.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7681 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0800 5.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 0.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 5.2754 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7355 6.7020 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1953 4.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7718 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -1.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 329676 > October 2011 > DTP/NCI DIS export via PP > 31478-45-2 > Consistent with Molecular Formula > C7H10N4O4 > 214 > Bamnidazole > R.P. 20 578 > 2-Methyl-5-nitroimidazole-1-ethanol carbamate ester > 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, carbamate ester > 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, carbamate (ester) > Imidazole-1-ethanol, 2-methyl-5-nitro-, carbamate (ester) $$$$ 343344 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 7.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 5.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 6.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 M END > 343344 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H8N2OS > 204 $$$$ 372134 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 372134 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H15ClN2O2 > 243 $$$$ 402843 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 3.5791 6.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 7.8870 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 9.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 7.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 402843 > October 2011 > DTP/NCI DIS export via PP > 7477-96-5 > Consistent with Molecular Formula > C8H9AsO4 > 244 > ANTINEOPLASTIC-402843 $$$$ 660300 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3481 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0491 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 660300 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H11N3O4 > 249 $$$$ 5564 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.3273 -7.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -8.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -10.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -10.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -9.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -10.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -7.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -7.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -6.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -6.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -5.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -4.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -3.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -3.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -10.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -9.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -8.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 1 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 1 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 M END > 5564 > October 2011 > DTP/NCI DIS export via PP > 7148-14-3 > Consistent with Molecular Formula > C16H21NO3 > 275 $$$$ 7572 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.5736 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 5.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > 7572 > October 2011 > DTP/NCI DIS export via PP > 91-31-6 > Consistent with Molecular Formula > C13H14N2O3S > 278 > 5-Amino-2-p-toluidinobenzenesulfonic acid > Benzenesulfonic acid, 5-amino-2-[(4-methylphenyl)amino]- > Benzenesulfonic acid, 5-amino-2-p-toluidino- $$$$ 10768 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 -5.1590 -3.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -2.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 -6.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -6.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3725 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7991 -4.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9138 -5.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1641 -8.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6559 -8.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2824 -7.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 -8.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -4.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -5.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 10768 > October 2011 > DTP/NCI DIS export via PP > 5422-89-9 > Consistent with Molecular Formula > C12H17NO5 > 255 > 1H-Pyrrole-2,4-dicarboxylic acid, 5-(hydroxymethyl)-3-methyl-, diethyl ester $$$$ 11664 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 4.6561 -8.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -5.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 -4.4698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1845 -4.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -7.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 -6.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1845 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -8.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -7.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -8.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 -9.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 -10.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -10.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7897 -11.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 11664 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H21N5 > 295 $$$$ 403379 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 5 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 403379 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H9N5O > 203 $$$$ 12644 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.6716 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 12644 > October 2011 > DTP/NCI DIS export via PP > 5425-65-0 > Consistent with Molecular Formula > C9H12AsNO5 > 289 > ANTINEOPLASTIC-12644 $$$$ 13785 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 3.0736 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 13785 > October 2011 > DTP/NCI DIS export via PP > 5430-38-6 > Consistent with Molecular Formula > C10H10AsNO3 > 267 > ANTINEOPLASTIC-13785 $$$$ 15784 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -10.7673 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M END > 15784 > October 2011 > DTP/NCI DIS export via PP > 5464-25-5 > Consistent with Molecular Formula > C17H12ClN > 266 $$$$ 19824 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 -6.1243 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4234 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4234 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 19824 > October 2011 > DTP/NCI DIS export via PP > 5443-60-7 > Consistent with Molecular Formula > C19H17NO > 275 > 5,5-Dimethyl-6H-benzo[c]acridin-6-ol $$$$ 21710 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 16 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 21710 > October 2011 > DTP/NCI DIS export via PP > 5436-39-5 > Consistent with Molecular Formula > C13H19N5O2 > 277 $$$$ 29073 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 -6.1471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0933 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 -5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0442 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 29073 > October 2011 > DTP/NCI DIS export via PP > 6937-98-0 > Consistent with Molecular Formula > C16H24N2O2 > 276 $$$$ 33173 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 0.7500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 16 17 3 0 0 0 0 18 19 1 0 0 0 0 M END > 33173 > October 2011 > DTP/NCI DIS export via PP > 5408-25-3 > Consistent with Molecular Formula > C15H9ClN2O > 269 $$$$ 37612 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 37612 > October 2011 > DTP/NCI DIS export via PP > 6940-31-4 > Consistent with Molecular Formula > C17H19NO2 > 269 > N-cyclohexyl-3-hydroxy-2-naphthamide $$$$ 40749 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 5.1324 8.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 6.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 3.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 4.4966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 4.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 2.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 1.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 -1.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 -1.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 10.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 9.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 11.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6709 9.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4614 11.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7806 10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 5.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 6.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 7.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 6 20 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40749 > October 2011 > DTP/NCI DIS export via PP > 6338-49-4 > Consistent with Molecular Formula > C16H14N6 > 290 $$$$ 43308 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 43308 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H12N2O2 > 288 $$$$ 12646 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 1.2936 0.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0878 -1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 0.8692 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 2.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 2.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 2.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 12646 > October 2011 > DTP/NCI DIS export via PP > 5410-55-9 > Consistent with Molecular Formula > C10H10AsNO3 > 267 > ANTINEOPLASTIC-12646 $$$$ 13800 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.5380 -3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -5.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -7.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -4.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -6.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -6.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 -7.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -7.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -6.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -8.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -4.5060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -3.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -5.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -3.6243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -4.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 13800 > October 2011 > DTP/NCI DIS export via PP > 5430-46-6 > Consistent with Molecular Formula > C10H10N2O4S > 254 $$$$ 17055 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 17055 > October 2011 > DTP/NCI DIS export via PP > 6296-55-5 > Consistent with Molecular Formula > C17H12O4 > 280 $$$$ 19962 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 19962 > October 2011 > DTP/NCI DIS export via PP > 1755-52-8 > Consistent with Molecular Formula > C17H22O3 > 274 > U 2911 > NSC19962 > NSC 19962 > Carbestrol > 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid > WLN: L6UTJ AR DO1& B2 C1 DVQ > 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(4-methoxyphenyl)-2-methyl- > 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(p-methoxyphenyl)-2-methyl- $$$$ 22801 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -9.1809 4.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1388 1.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8210 -0.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 1.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2956 3.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7628 3.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5128 5.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0128 5.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5128 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7628 3.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0128 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5091 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8398 1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 22801 > October 2011 > DTP/NCI DIS export via PP > 17624-24-7 > Consistent with Molecular Formula > C17H16N2O2 > 280 $$$$ 30813 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 -3.3206 1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 0.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 1.9257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -0.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 4.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -2.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 -2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 -4.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -4.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > 30813 > October 2011 > DTP/NCI DIS export via PP > 6321-57-9 > Consistent with Molecular Formula > C17H12N4 > 272 $$$$ 34875 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 M END > 34875 > October 2011 > DTP/NCI DIS export via PP > 480-41-1 > Consistent with Molecular Formula > C15H12O5 > 272 > NARIGENIN > Salipurol > Salipurpol > Naringenin > Naringetol > Naringenine > (-)-Naringenin > 4',5,7-Trihydroxyflavanone > 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)- > 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)- > Flavanone, 4',5,7-trihydroxy- $$$$ 37955 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 37955 > October 2011 > DTP/NCI DIS export via PP > 7192-71-4 > Consistent with Molecular Formula > C16H23NO2 > 261 $$$$ 41066 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > 41066 > October 2011 > DTP/NCI DIS export via PP > 6307-12-6 > Consistent with Molecular Formula > C14H10N2O5 > 286 $$$$ 43344 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.1899 -7.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -6.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -6.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -7.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -2.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -5.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -8.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -10.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -4.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -11.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -11.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -12.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -12.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -13.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 -8.3432 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -6.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -8.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -9.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 2 0 0 0 0 4 18 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 21 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 43344 > October 2011 > DTP/NCI DIS export via PP > 7249-42-5 > Consistent with Molecular Formula > C16H13O4P > 300 $$$$ 13151 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.6471 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 13151 > October 2011 > DTP/NCI DIS export via PP > 5424-02-2 > Consistent with Molecular Formula > C15H11ClO2 > 259 $$$$ 14311 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 14311 > October 2011 > DTP/NCI DIS export via PP > 961-48-8 > Consistent with Molecular Formula > C12H17N5O2 > 263 $$$$ 17148 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -3.3481 7.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 4.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 7.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 8.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 8.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M END > 17148 > October 2011 > DTP/NCI DIS export via PP > 1083-36-9 > Consistent with Molecular Formula > C6H8ClN3O4S2 > 286 $$$$ 20618 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 5 2 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 2 17 1 0 0 0 0 2 6 1 0 0 0 0 3 11 2 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 20618 > October 2011 > DTP/NCI DIS export via PP > 5440-93-7 > Consistent with Molecular Formula > C13H14N4S > 258 $$$$ 22806 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0245 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 22806 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H22N2O2 > 262 $$$$ 30930 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.8548 -3.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -2.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 -4.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 -4.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -6.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -6.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -5.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7766 -8.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 -8.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0756 -8.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 -10.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0756 -10.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7766 -11.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1785 -8.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1785 -6.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -5.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -6.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -3.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 9 10 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 30930 > October 2011 > DTP/NCI DIS export via PP > 6640-09-1 > Consistent with Molecular Formula > C16H13NO3 > 267 $$$$ 34879 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 6.3213 5.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 2.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 -0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1204 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4194 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4194 2.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7185 3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0175 2.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7185 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0175 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 -2.4666 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0714 -3.2166 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.6694 -3.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 34879 > October 2011 > DTP/NCI DIS export via PP > 6277-65-2 > Consistent with Molecular Formula > C16H13NO3 > 267 $$$$ 38007 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -7.5197 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 38007 > October 2011 > DTP/NCI DIS export via PP > 6337-51-5 > Consistent with Molecular Formula > C15H10ClNO > 256 $$$$ 41376 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.1716 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6178 -7.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -4.5736 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -5.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 41376 > October 2011 > DTP/NCI DIS export via PP > 7150-95-0 > Consistent with Molecular Formula > C12H11AsO3 > 278 > ANTINEOPLASTIC-41376 $$$$ 43409 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -11.9084 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1800 2.5666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.5350 -1.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6533 -2.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9249 2.7233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 0.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2983 1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8065 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9249 0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0268 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4415 -1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 -0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -0.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 11 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 43409 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H14N4O2S > 266 $$$$ 13248 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -14.0149 4.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 10 2 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 M END > 13248 > October 2011 > DTP/NCI DIS export via PP > 5423-76-7 > Consistent with Molecular Formula > C16H20ClN3 > 290 $$$$ 14380 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 14380 > October 2011 > DTP/NCI DIS export via PP > 5438-76-6 > Consistent with Molecular Formula > C12H18N4O3 > 266 $$$$ 17362 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -8.4756 6.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6155 3.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 4.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 5.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2414 3.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 3.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6118 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3502 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6621 -0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4649 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8915 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0887 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2034 -0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9236 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > 17362 > October 2011 > DTP/NCI DIS export via PP > 6362-70-5 > Consistent with Molecular Formula > C17H14O3 > 266 $$$$ 20619 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 2.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.6740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 3 2 0 0 0 0 2 11 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 4 8 1 0 0 0 0 5 11 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 20619 > October 2011 > DTP/NCI DIS export via PP > 6949-01-5 > Consistent with Molecular Formula > C13H14N4S > 258 $$$$ 22881 CML DOM 09261310112D 20 23 0 0 0 0 0 0 0 0999 V2000 -11.9928 -8.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -6.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1937 -6.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -7.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1937 -7.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -8.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4928 -8.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2428 -9.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2428 -11.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 22881 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18O2 > 266 $$$$ 31069 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 8.8188 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 11 2 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 31069 > October 2011 > DTP/NCI DIS export via PP > 6319-56-8 > Consistent with Molecular Formula > C18H19NO3 > 297 $$$$ 34910 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.1716 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 34910 > October 2011 > DTP/NCI DIS export via PP > 485-34-7 > Consistent with Molecular Formula > C19H17NO2 > 291 > Neophan > Tolysin > Novatophan > Neoatophan > Neoquinophan > Neomagnephen > Neocincophen > Neocinchophen > Neu-Nylofanol > Novo-rheumatophin > 6-Methylcinchophen, ethyl ester > Ethyl 2-phenyl-6-methylcinchoninate > Ethyl 6-methyl-2-phenylcinchoninate > Ethyl 6-methyl-2-phenyl-4-quinolinecarboxylate > 6-Methyl-2-phenylquinoline-4-carboxylic acid, ethyl ester > 4-Quinolinecarboxylic acid, 6-methyl-2-phenyl-, ethyl ester > Cinchoninic acid, 6-methyl-2-phenyl-, ethyl ester $$$$ 38352 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 7.2452 -5.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -3.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -5.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -5.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 38352 > October 2011 > DTP/NCI DIS export via PP > 16162-97-3 > Consistent with Molecular Formula > C20H25NO > 295 $$$$ 41378 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 2.1226 6.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 41378 > October 2011 > DTP/NCI DIS export via PP > 7150-96-1 > Consistent with Molecular Formula > C12H12AsNO2 > 277 > ANTINEOPLASTIC-41378 $$$$ 44556 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -14.0149 2.7255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -1.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 3 14 2 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > 44556 > October 2011 > DTP/NCI DIS export via PP > 6299-23-6 > Consistent with Molecular Formula > C11H8Cl2N2OS > 287 $$$$ 13345 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 13345 > October 2011 > DTP/NCI DIS export via PP > 5429-02-7 > Consistent with Molecular Formula > C10H10N2O4S > 254 $$$$ 14396 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0200 3.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 5.5241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 3.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 7.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 5.9822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 3.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 6.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 5.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 4.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 7.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 6.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4427 8.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9427 8.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9391 6.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6909 7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 4.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 6.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6874 4.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 16 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 M END > 14396 > October 2011 > DTP/NCI DIS export via PP > 5426-88-0 > Consistent with Molecular Formula > C15H16N4O2 > 284 > 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-(phenylmethyl)- $$$$ 17507 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -5.1590 -3.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 -6.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -6.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3725 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7991 -4.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1641 -8.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6559 -8.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2824 -7.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 -8.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -4.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -5.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 17507 > October 2011 > DTP/NCI DIS export via PP > 5462-32-8 > Consistent with Molecular Formula > C13H19NO4 > 253 $$$$ 21333 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0490 3.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 4.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 5.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1146 3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 6.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 8.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 1.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5299 7.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0071 6.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 14 15 3 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 21333 > October 2011 > DTP/NCI DIS export via PP > 5441-45-2 > Consistent with Molecular Formula > C15H20N2O2 > 260 $$$$ 25678 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.4707 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 25678 > October 2011 > DTP/NCI DIS export via PP > 5466-33-1 > Consistent with Molecular Formula > C18H15NO2 > 277 $$$$ 31698 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 2.7275 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -9.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -9.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -11.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -8.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 31698 > October 2011 > DTP/NCI DIS export via PP > 6318-80-5 > Consistent with Molecular Formula > C17H15NO2 > 265 $$$$ 36586 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -8.1692 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 M END > 36586 > October 2011 > DTP/NCI DIS export via PP > 446-72-0 > Consistent with Molecular Formula > C15H10O5 > 270 > Prunetol > GENISTEIN > Genistein > GENISTEIN > Genisteol > Sophoricol > C.I. 75610 > Genisterin > 4',5,7-Trihydroxyisoflavone > 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)- > Isoflavone, 4',5,7-trihydroxy- $$$$ 39047 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 4.2721 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 39047 > October 2011 > DTP/NCI DIS export via PP > 6336-34-1 > Consistent with Molecular Formula > C14H12N2O3 > 256 $$$$ 41649 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 8.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 41649 > October 2011 > DTP/NCI DIS export via PP > 6309-91-7 > Consistent with Molecular Formula > C16H18ClN > 260 $$$$ 45086 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 6.9873 4.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 3.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 3.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0293 5.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 7.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 7.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 7.9659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7688 7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 45086 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11N3O4 > 261 $$$$ 13434 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 0.1561 1.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 3.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 -0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -3.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -5.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -2.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 -3.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 1.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 3.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -0.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 2.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 13434 > October 2011 > DTP/NCI DIS export via PP > 5450-16-8 > Consistent with Molecular Formula > C12H15NO6 > 269 $$$$ 14398 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 5.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 3.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 8.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 8.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6809 7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 7.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6809 9.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 16 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 M END > 14398 > October 2011 > DTP/NCI DIS export via PP > 5426-89-1 > Consistent with Molecular Formula > C15H17N5O2 > 299 $$$$ 19125 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 1.0245 -0.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 10 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 M END > 19125 > October 2011 > DTP/NCI DIS export via PP > 5444-59-7 > Consistent with Molecular Formula > C12H10ClN5O > 276 $$$$ 21603 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 2.8370 2.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 4.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 7.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 4.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 8.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 7.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 8.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 7.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 5.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 6.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 5.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 3.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 3.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 9.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 9.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 6 0 0 0 12 2 1 6 0 0 0 13 3 1 1 0 0 0 11 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 1 0 0 0 M END > 21603 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H34O > 290 $$$$ 25740 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 4.6858 3.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7104 4.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 -0.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7104 1.6525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5921 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6006 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6006 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 -2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 1.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 -4.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7105 -3.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 -2.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 0.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 25740 > October 2011 > DTP/NCI DIS export via PP > 27640-80-8 > Consistent with Molecular Formula > C11H14N4O4S > 298 > SRI 915 > 9H-Purine, 2-(methylthio)-9-.beta.-D-ribofuranosyl- > 9H-Purine, 2-(methylthio)-9-.beta.-D-ribofuranosyl- $$$$ 31703 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 3.3481 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3432 -14.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 -13.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9413 -14.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 -13.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 -12.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 -14.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 31703 > October 2011 > DTP/NCI DIS export via PP > 6324-80-7 > Consistent with Molecular Formula > C18H17NO3 > 295 $$$$ 36753 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 8.5442 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 36753 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H14N2O4 > 274 $$$$ 39938 CML DOM 09261310112D 20 23 0 0 0 0 0 0 0 0999 V2000 2.6517 3.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 9.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 9.9472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 8.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 7.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 8.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 8.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 6.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 7.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 6.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 6.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 6.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 5.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 4.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 5.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 5.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 4.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 3.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 2.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 39938 > October 2011 > DTP/NCI DIS export via PP > 6337-05-9 > Consistent with Molecular Formula > C15H7NO3S > 281 $$$$ 41805 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 11.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -1.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -1.8481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -0.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2990 -1.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 18 1 0 0 0 0 5 10 1 0 0 0 0 6 15 2 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 41805 > October 2011 > DTP/NCI DIS export via PP > 59-40-5 > Consistent with Molecular Formula > C14H12N4O2S > 300 > SQX > SQ 40 > Sulquin > Avicocid > Sulfacox > Kokozigal > Italquina > Sulfaline > Sulfa-Q 20 > Ursokoxaline > Compound 3-120 > Sulfaquinoxaline > Sulfabenzpyrazine > S. Q. "40 per cent" > 2-Sulfanilamidoquinoxaline > 2-Sulfanilamidobenzopyrazine > N'-(2-Quinoxalyl)sulfanilamide > 2-(p-Sulfanilamido)quinoxaline > N-(2-Quinoxalinyl)sulfanilamide > N(sup1)-Quinoxalin-2-ylsulfanilamide > N(sup1)-(2-Quinoxalinyl)sulfanilamide > Sulfanilamide, N(sup1)-2-quinoxalinyl- > 2-(p-Aminobenzene)sulfonamidoquinoxaline > WLN: T66 BN ENJ CMSWR DZ > Benzenesulfonamide, 4-amino-N-2-quinoxalinyl- > Sulfanilamide, N1-2-quinoxalinyl- $$$$ 45536 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4179 -4.7130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 M END > 45536 > October 2011 > DTP/NCI DIS export via PP > 1960-13-0 > Consistent with Molecular Formula > C16H11FN2O > 266 > 2-Naphthol, 1-(p-fluorophenylazo)- $$$$ 13579 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -8.5442 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 -5.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -7.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -8.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -7.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 9 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 13579 > October 2011 > DTP/NCI DIS export via PP > 5443-01-6 > Consistent with Molecular Formula > C12H10ClNO2S > 268 $$$$ 15358 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 6.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 4.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3235 5.5245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 15358 > October 2011 > DTP/NCI DIS export via PP > 12223-84-6 > Consistent with Molecular Formula > C12H11N3O4S > 293 > Sulfanilamide, 3-nitro-N4-phenyl- > 3-Nitro-4-(phenylamino)benzenesulfonamide > Benzenesulfonamide, 3-nitro-4-(phenylamino)- $$$$ 19136 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -10.6751 2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6751 1.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3761 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3761 3.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6505 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6505 2.9736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 -1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3761 -1.2399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9742 3.2601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 19136 > October 2011 > DTP/NCI DIS export via PP > 6958-84-5 > Consistent with Molecular Formula > C13H12ClN5 > 274 > 6-chloro-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine $$$$ 21683 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 6.1015 -0.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -1.8887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -5.6728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 -5.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 -3.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -4.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0520 -5.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 -5.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3511 -5.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3511 -7.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 -7.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0521 -8.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 1.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 3.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 3.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 4.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -4.7149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 -2.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 21683 > October 2011 > DTP/NCI DIS export via PP > 5456-92-8 > Consistent with Molecular Formula > C16H16N6 > 292 $$$$ 26692 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.3196 -1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -4.1392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 -6.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -7.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -6.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -8.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -8.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -5.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -5.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4174 -7.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -9.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9174 -7.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -8.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4174 -9.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6674 -8.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9174 -9.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -10.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -9.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6674 -10.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1674 -10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 -4.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 2 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 26692 > October 2011 > DTP/NCI DIS export via PP > 5471-41-0 > Consistent with Molecular Formula > C17H16N2O3 > 296 $$$$ 32892 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 3 8 2 0 0 0 0 4 13 1 0 0 0 0 4 18 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 M END > 32892 > October 2011 > DTP/NCI DIS export via PP > 6269-35-8 > Consistent with Molecular Formula > C14H12ClNO3 > 278 $$$$ 36815 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2745 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.9659 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 36815 > October 2011 > DTP/NCI DIS export via PP > 6266-77-9 > Consistent with Molecular Formula > C12H16N4O3 > 264 $$$$ 40275 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 1.4285 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -9.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -11.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -7.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 40275 > October 2011 > DTP/NCI DIS export via PP > 6973-58-6 > Consistent with Molecular Formula > C17H13NO2 > 263 > 2-Naphthalenecarboxylic acid, 3-(phenylamino)- > 2-Naphthoic acid, 3-anilino- $$$$ 42096 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2697 3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2697 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8678 0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 0.6764 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -3.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 42096 > October 2011 > DTP/NCI DIS export via PP > 6308-62-9 > Consistent with Molecular Formula > C12H11AsO4 > 294 > ANTINEOPLASTIC-42096 $$$$ 45745 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 3.1907 6.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 5.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3721 5.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 7.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 7.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 8.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 9.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 9.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 9.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 45745 > October 2011 > DTP/NCI DIS export via PP > 6297-92-3 > Consistent with Molecular Formula > C12H11N3O4 > 261 $$$$ 13658 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3330 8.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 10.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 9.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 9.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 10.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 13658 > October 2011 > DTP/NCI DIS export via PP > 1530-58-1 > Consistent with Molecular Formula > C14H16O5 > 264 $$$$ 15359 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5736 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 5.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > 15359 > October 2011 > DTP/NCI DIS export via PP > 91-30-5 > Consistent with Molecular Formula > C12H12N2O3S > 264 > 6-Anilinometanilic acid > Metanilic acid, 6-anilino- > 4-Amino-2-sulfodiphenylamine > 4-Aminodiphenylamine-2-sulfonic acid > 5-Amino-2-anilinobenzenesulfonic acid > N-Phenyl-p-phenylenediaminesulfonic acid > Benzenesulfonic acid, 5-amino-2-(phenylamino)- > Benzenesulfonic acid, 5-amino-2-anilino- $$$$ 19141 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -4.9216 -10.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -7.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -9.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 -3.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 -3.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2917 -5.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -3.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 -5.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 -5.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9617 -3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -5.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -2.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 15 2 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 M END > 19141 > October 2011 > DTP/NCI DIS export via PP > 6958-87-8 > Consistent with Molecular Formula > C14H14ClN5 > 288 $$$$ 21709 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 14 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 M END > 21709 > October 2011 > DTP/NCI DIS export via PP > 5436-38-4 > Consistent with Molecular Formula > C12H17N5O3 > 279 $$$$ 28377 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 28377 > October 2011 > DTP/NCI DIS export via PP > 5472-56-0 > Consistent with Molecular Formula > C10H15N5O2S > 269 $$$$ 33010 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -7.7770 3.2932 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 1.1913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9942 4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4942 4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2442 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9942 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2442 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4942 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 33010 > October 2011 > DTP/NCI DIS export via PP > 6265-61-8 > Consistent with Molecular Formula > C16H15NS > 253 $$$$ 37433 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 37433 > October 2011 > DTP/NCI DIS export via PP > 6272-43-1 > Consistent with Molecular Formula > C15H12O4 > 256 $$$$ 40306 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -8.7182 -5.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 40306 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H12ClNO2 > 298 $$$$ 42135 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -8.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 -2.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -1.5736 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -12.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 M END > 42135 > October 2011 > DTP/NCI DIS export via PP > 6633-66-5 > Consistent with Molecular Formula > C10H10BrN5 > 280 $$$$ 45815 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.4707 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 13.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 3 12 1 0 0 0 0 4 14 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 45815 > October 2011 > DTP/NCI DIS export via PP > 52026-44-5 > Consistent with Molecular Formula > C13H20N4O2 > 264 $$$$ 46212 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 -3.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -3.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -4.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 46212 > October 2011 > DTP/NCI DIS export via PP > 6341-37-3 > Consistent with Molecular Formula > C18H22N2O2 > 298 $$$$ 52241 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -8.2703 3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5203 2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5203 7.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2703 6.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0203 7.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2703 6.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5203 5.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0203 5.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4713 3.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 4.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4713 1.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 3.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 1.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3684 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6674 0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0693 0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0693 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6674 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3684 -1.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7703 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -0.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 3 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 52241 > October 2011 > DTP/NCI DIS export via PP > 1522-13-0 > Consistent with Molecular Formula > C21H16O > 284 > Benzenemethanol, .alpha.-phenyl-.alpha.-(phenylethynyl)- > 2-Propyn-1-ol, 1,1,3-triphenyl- $$$$ 59430 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.3235 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -10.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -10.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 59430 > October 2011 > DTP/NCI DIS export via PP > 7400-19-3 > Consistent with Molecular Formula > C11H10ClN3O2S > 284 $$$$ 66020 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.2510 -4.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.3506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 2.8068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -2.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -4.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 2.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 1.5636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 4.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -1.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -2.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 12 2 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 6 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 66020 > October 2011 > DTP/NCI DIS export via PP > 30195-30-3 > Consistent with Molecular Formula > C13H10ClN3O > 260 > 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-pyrrol-2-yl- $$$$ 76549 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -9.4683 -1.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 76549 > October 2011 > DTP/NCI DIS export via PP > 121-22-2 > Consistent with Molecular Formula > C14H13ClN2O > 261 > Fast Bordeaux 3B base > Benzamide, N-(4-amino-2-chloro-5-methylphenyl)- > m-Benzotoluidide, 4'-amino-6'-chloro- $$$$ 88324 CML DOM 09261310112D 9 9 0 0 0 0 0 0 0 0999 V2000 -4.8211 -5.1495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 M END > 88324 > October 2011 > DTP/NCI DIS export via PP > 615-57-6 > Consistent with Molecular Formula > C6H5Br2N > 251 > Benzenamine, 2,4-dibromo- $$$$ 92937 CML DOM 09261310112D 20 23 0 0 0 0 0 0 0 0999 V2000 -5.6527 -3.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -1.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -5.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -2.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 -2.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -3.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -4.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 -4.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -4.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 -6.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 -5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -6.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4027 -5.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3334 -4.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3371 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8662 -4.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 -6.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4064 -6.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 92937 > October 2011 > DTP/NCI DIS export via PP > 68452-38-0 > Consistent with Molecular Formula > C17H11NO2 > 261 > 1H-Benzo[a]carbazole-1,4(11H)-dione, 11-methyl- $$$$ 100058 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 2.0264 8.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 3.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 8.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 7.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 7.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 7.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 5.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 5.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 6.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 5.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 5.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 3.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 9.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3951 4.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6941 5.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 M END > 100058 > October 2011 > DTP/NCI DIS export via PP > 357-70-0 > Consistent with Molecular Formula > C17H21NO3 > 287 > Jilkon > Lycoremin > Lycoremine > Galantamin > Galantamine > GALANTHAMINE > 6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, [4aS-(4a.alpha.,6.beta.,8aR*)]- > Galanthamine > Galanthamine $$$$ 105432 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 4.7864 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 3.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4230 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4230 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 -3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -0.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 0.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7221 -3.0149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9721 -4.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4721 -1.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0211 -3.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 M END > 105432 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H16N2O4S > 284 $$$$ 112965 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -11.4168 -7.7745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > 112965 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14FNO2 > 271 $$$$ 47522 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.1716 6.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 47522 > October 2011 > DTP/NCI DIS export via PP > 90767-70-7 > Consistent with Molecular Formula > C10H8Cl2N4 > 255 $$$$ 54645 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.9461 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 54645 > October 2011 > DTP/NCI DIS export via PP > 6622-57-7 > Consistent with Molecular Formula > C16H13NO4 > 283 $$$$ 59782 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -4.6020 -4.6820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 -3.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -10.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -6.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -4.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -6.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -4.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -5.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -7.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -7.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -7.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -7.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -9.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -9.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 -3.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 -5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 59782 > October 2011 > DTP/NCI DIS export via PP > 6628-96-2 > Consistent with Molecular Formula > C15H16N4 > 252 $$$$ 68841 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 68841 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H13NO3 > 267 $$$$ 76747 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 4.2586 5.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 4.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 -2.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 6.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 6.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 4.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 76747 > October 2011 > DTP/NCI DIS export via PP > 525-58-6 > Consistent with Molecular Formula > C19H16N2 > 272 > Indole, 2-methyl-3-[(2-methyl-3H-indol-3-ylidene)methyl]- $$$$ 88349 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.5868 -10.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 -7.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 -6.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 -5.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -7.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 -8.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -4.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -4.1810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -5.6810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -3.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -2.8820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -2.1320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -3.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -5.1320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -2.1320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -3.6320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 88349 > October 2011 > DTP/NCI DIS export via PP > 4314-49-2 > Consistent with Molecular Formula > C5HF7N2O2 > 254 $$$$ 93427 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 3.2398 6.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 8.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 7.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 8.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 7.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 7.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 8.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 7.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7561 6.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2852 5.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 6.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 7.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 6.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 4.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 4.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 5.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 4.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 10.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 11.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 10.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 93427 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H14N2O > 286 $$$$ 100942 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -6.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 100942 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H14N2O3S2 > 274 $$$$ 107022 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 M END > 107022 > October 2011 > DTP/NCI DIS export via PP > 568-80-9 > Consistent with Molecular Formula > C12H6O8 > 278 > Galloflavin $$$$ 116640 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.3656 -7.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -7.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -7.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 -10.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -11.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -10.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -11.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -9.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -12.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -13.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -7.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -6.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 3 0 0 0 0 M END > 116640 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H13N3 > 295 $$$$ 49643 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4826 10.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 10.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 9.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 9.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 10.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 9.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 7.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 7.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 6.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 6.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 4.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 12.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 12.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 12.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 6.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 11.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 11.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 7.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 49643 > October 2011 > DTP/NCI DIS export via PP > 58661-24-8 > Consistent with Molecular Formula > C16H20O5 > 292 $$$$ 54860 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -4.8612 -2.7752 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 -1.0991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 0.9829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 0.0177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2471 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 2.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 54860 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H6Cl2OS2 > 289 $$$$ 59984 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0490 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2136 3.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0001 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4673 1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7091 2.6522 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.5907 1.4387 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.3192 4.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 59984 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H15N3O4 > 265 $$$$ 68971 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 68971 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H11NO5 > 273 $$$$ 78623 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.5856 -2.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -5.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 -7.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5856 -4.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7991 -5.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2663 -4.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2700 -6.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 -6.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8065 -7.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3392 -7.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 -6.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8102 -8.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -5.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -5.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -7.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -3.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -3.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -0.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 -1.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 78623 > October 2011 > DTP/NCI DIS export via PP > 64567-62-0 > Consistent with Molecular Formula > C13H12N2O6 > 292 > 2H-Isoindole-2-acetic acid, .alpha.-(3-amino-3-oxopropyl)-1,3-dihydro-5-hydroxy-1,3-dioxo- $$$$ 88402 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.3189 3.7650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 4.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 2.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6308 2.2978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.8726 0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 2.1410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6308 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 -1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9298 5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3564 6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6180 4.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7327 3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4711 5.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1593 3.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8977 5.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2096 7.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 88402 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H13N2O2PS > 292 $$$$ 93945 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9731 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -12.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 20 21 1 0 0 0 0 M END > 93945 > October 2011 > DTP/NCI DIS export via PP > 40367-32-6 > Consistent with Molecular Formula > C12H10N2O5 > 262 $$$$ 101298 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 1.4731 -3.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -9.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -10.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -10.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -9.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -10.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -11.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -11.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -11.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -12.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -12.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -7.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -7.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -7.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -5.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -7.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 101298 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H19N3O > 269 $$$$ 108783 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -8.2795 -3.2994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 -2.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -1.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -2.8531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -7.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -5.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -5.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -2.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4967 -4.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9603 -6.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0295 -4.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0258 -5.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9566 -7.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4893 -7.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6555 -5.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8123 -3.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -3.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -3.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -5.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -5.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 -5.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 20 2 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > 108783 > October 2011 > DTP/NCI DIS export via PP > 5592-03-0 > Consistent with Molecular Formula > C13H8N2O3S > 272 $$$$ 58347 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 12.8310 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 -9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5320 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -4.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -3.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -0.2625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9339 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9339 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5320 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8311 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END > 58347 > October 2011 > DTP/NCI DIS export via PP > 6627-23-2 > Consistent with Molecular Formula > C11H9ClN4O3 > 281 $$$$ 49847 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -6.9399 -1.0365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -1.0365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9399 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3665 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3665 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -2.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > 49847 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H7AsO2S2 > 274 > ANTINEOPLASTIC-49847 $$$$ 55172 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 6.1517 8.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 6.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5768 6.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 6.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 7.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 4.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 4.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 3.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2495 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 2.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 4.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 3.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4995 4.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9995 4.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 6.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 8.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 6.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 55172 > October 2011 > DTP/NCI DIS export via PP > 7399-13-5 > Consistent with Molecular Formula > C13H19NO6 > 285 $$$$ 60037 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -7.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 -8.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -10.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -10.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -6.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -5.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 -5.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 -10.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 60037 > October 2011 > DTP/NCI DIS export via PP > 617-19-6 > Consistent with Molecular Formula > C14H18N6O > 286 > Niazo > Netropin > Neotropin > 2,6-Pyridinediamine, 3-[(6-butoxy-3-pyridinyl)azo]- > Pyridine, 2,6-diamino-6'-butoxy-3,3'-azodi- $$$$ 70307 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -6.8202 -6.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -8.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -4.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -10.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 -8.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7173 -8.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 M END > 70307 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H17N3O4 > 267 $$$$ 78697 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 -10.2496 -1.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3680 -3.0449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6046 -5.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9945 -1.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 -2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -3.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 -3.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -4.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9945 -4.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4698 -4.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 -4.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0799 -5.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0964 -5.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1983 -7.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7065 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -4.3881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3718 -3.6381 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6708 -5.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 3 16 1 0 0 0 0 4 12 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 78697 > October 2011 > DTP/NCI DIS export via PP > 57743-37-0 > Consistent with Molecular Formula > C14H8N4O2 > 264 > 9-Nitro-6H-indolo(2,3-b)quinoxaline $$$$ 88795 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0582 -5.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 -8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -5.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 88795 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15NO2 > 253 $$$$ 95909 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.9461 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > 95909 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H10N2O3 > 266 $$$$ 101345 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.6683 5.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 3.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 2.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 1.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 3.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -2.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 0.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 4.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 4.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 2.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 0.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 1.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -0.4094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 101345 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H19N7O > 265 $$$$ 109747 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 6.1202 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > 109747 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13NO2 > 263 $$$$ 53934 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -10.0471 -1.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 -1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 -1.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 -1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6452 -4.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3461 -3.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0471 -4.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3461 -1.8154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7480 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7480 2.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7480 -1.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 2.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 -3.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 -4.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 53934 > October 2011 > DTP/NCI DIS export via PP > 6960-60-7 > Consistent with Molecular Formula > C13H17N3O5 > 295 $$$$ 50199 CML DOM 09261310112D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.0490 5.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.7990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 5.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 7.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.7990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 3 10 2 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 50199 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H10BrN3S > 260 $$$$ 55453 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 4.9216 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.9755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 3 0 0 0 0 M END > 55453 > October 2011 > DTP/NCI DIS export via PP > 6623-82-1 > Consistent with Molecular Formula > C13H12N4OS > 272 $$$$ 60303 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -9.8433 -7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 M END > 60303 > October 2011 > DTP/NCI DIS export via PP > 6626-07-9 > Consistent with Molecular Formula > C13H11ClN2O3 > 279 > 4-Chloro-2-[(6-methoxypyridin-3-yl)amino]benzoic acid $$$$ 72947 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 5.9894 -0.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 -9.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 -2.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 -1.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 -2.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -4.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -5.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 -3.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -5.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -6.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -1.7242 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7060 -1.8810 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8078 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7245 -6.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 -7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > 72947 > October 2011 > DTP/NCI DIS export via PP > 1089-87-8 > Consistent with Molecular Formula > C11H10N2O7 > 282 $$$$ 79887 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 8 12 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 79887 > October 2011 > DTP/NCI DIS export via PP > 19056-78-1 > Consistent with Molecular Formula > C14H16ClNO4 > 298 $$$$ 89349 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -9.0554 4.7923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5424 3.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5065 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0652 3.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5521 1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9935 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5163 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 -0.8458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 -0.6958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 -3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -4.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9674 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2174 -3.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > 89349 > October 2011 > DTP/NCI DIS export via PP > 956-34-3 > Consistent with Molecular Formula > C13H11Cl2NS > 284 $$$$ 97865 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7500 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 8.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 10.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 12.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 9.3478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 10.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 9.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 97865 > October 2011 > DTP/NCI DIS export via PP > 3414-47-9 > Consistent with Molecular Formula > C11H10F3NO2S > 277 > U 11634 > 5-[[(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)oxy]methyl]-2-oxazolidinethione > WLN: T5MYOTJ BUS D1OR CXFFF > 2-Oxazolidinethione, 5-[[3-(trifluoromethyl)phenoxy]methyl]- > 2-Oxazolidinethione, 5-[[(.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)oxy]methyl]- $$$$ 101679 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0491 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 101679 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H15N3O3 > 273 $$$$ 110899 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3481 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M END > 110899 > October 2011 > DTP/NCI DIS export via PP > 62113-92-2 > Consistent with Molecular Formula > C11H10O5S > 254 $$$$ 66122 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 8.6476 2.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 3.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 9.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 9.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 10.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6476 5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9466 5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9466 3.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5447 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5447 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8437 -1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8437 1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1428 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1428 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2456 1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2456 2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 M END > 66122 > October 2011 > DTP/NCI DIS export via PP > 5273-56-3 > Consistent with Molecular Formula > C20H16N2 > 284 $$$$ 50680 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 21 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 9 18 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 50680 > October 2011 > DTP/NCI DIS export via PP > 135-62-6 > Consistent with Molecular Formula > C18H15NO3 > 293 > Celcot RK > Azotol OA > Diathol OL > C.I. 37530 > Diathol BO > Naphtazol F > Naftolo MOL > Azoground OL > Brentosyn FR > Azonaphtol OA > Naphtoelan OL > Naphthoide OL > Naphthanil OL > Dragonthol OL > Naphtol AS-OL > Tulathol AS-OL > Amarthol AS-OL > Kambothol ASOL > Naphthol AS-OL > Solunaptol FRL > Naphtanilide OL > Irganaphthol RK > Cibanaphthol RK > Acna Naphthol O > Anthonaphthol MF > C.I. Developer 22 > Daito Grounder OL > Hiltonaphthol AS-OL > Mitsui Naphthozol OL > Amanil Naphthol AS-OL > Miketazol Developer NLF > Azoic coupling component 20 > C.I. Azoic Coupling Component 20 > 3-Hydroxy-2-naphthoic o-anisidide > 2-(3-Hydroxy-2-naphthamido)anisole > 3-Hydroxy-2'-methoxy-2-naphthanilide > 3-(2-Methoxyphenylcarbamoyl)-2-naphthol > 3-(o-Methoxyphenylaminocarbonyl)-2-naphthol > 1-(2',3'-Hydroxynaphthoylamino)-2-methoxybenzene > 2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxyphenyl)- > 2-Naphth-o-anisidide, 3-hydroxy- $$$$ 55845 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.6444 -0.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 -1.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -2.9095 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 4.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 3.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 4.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 -1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -2.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > 55845 > October 2011 > DTP/NCI DIS export via PP > 6631-06-7 > Consistent with Molecular Formula > C16H13ClN2O > 285 $$$$ 61929 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 -5.4774 -7.2481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5965 -3.8041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -6.9296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 -2.6850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -1.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -3.5580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 -4.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 -5.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 -6.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 61929 > October 2011 > DTP/NCI DIS export via PP > 83850-00-4 > Consistent with Molecular Formula > C7HCl5O2 > 294 $$$$ 73295 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3393 2.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 0.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 2.5390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 4.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 2.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 1.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 -0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 -1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -2.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5876 -1.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5929 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1313 0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 73295 > October 2011 > DTP/NCI DIS export via PP > 7354-92-9 > Consistent with Molecular Formula > C10H12N4O4 > 252 $$$$ 82269 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -4.3618 0.1154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -1.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 1.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 3.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -0.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -2.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 1.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -2.4242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 -2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 5 15 2 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 82269 > October 2011 > DTP/NCI DIS export via PP > 4244-51-3 > Consistent with Molecular Formula > C13H12N4OS > 272 $$$$ 89429 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 89429 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H18ClN3S > 296 $$$$ 98026 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.3481 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -0.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 -0.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 98026 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H16O5 > 300 $$$$ 101758 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.8378 -2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 -0.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 -1.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 0.8903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 2.2477 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 2.9067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -3.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 101758 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H12F3NO5 > 259 $$$$ 111847 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.8726 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 2.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 2.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -0.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END > 111847 > October 2011 > DTP/NCI DIS export via PP > 894-93-9 > Consistent with Molecular Formula > C17H13NO2 > 263 $$$$ 23715 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 23715 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H19N5O2 > 265 $$$$ 51349 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5221 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 51349 > October 2011 > DTP/NCI DIS export via PP > 6344-92-9 > Consistent with Molecular Formula > C16H13NO4 > 283 $$$$ 55862 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -7.5197 3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 55862 > October 2011 > DTP/NCI DIS export via PP > 1684-07-7 > Consistent with Molecular Formula > C21H14O2 > 298 $$$$ 62901 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 2.2500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 62901 > October 2011 > DTP/NCI DIS export via PP > 618-22-4 > Consistent with Molecular Formula > C8H10AsNO4 > 259 > Arsacetin > [4-(ACETYLAMINO)PHENYL]ARSONIC ACID > Arsonic acid, [4-(acetylamino)phenyl]- > Arsanilic acid, N-acetyl- $$$$ 73753 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.9755 4.9216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.3236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 10.1178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 M END > 73753 > October 2011 > DTP/NCI DIS export via PP > 7144-25-4 > Consistent with Molecular Formula > C10H6Cl2N2O2S > 289 $$$$ 87008 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -11.3163 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 M END > 87008 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H23N3OS > 293 > 4-(1-Hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide $$$$ 89759 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -4.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 89759 > October 2011 > DTP/NCI DIS export via PP > 487-49-0 > Consistent with Molecular Formula > C15H14O4 > 258 $$$$ 98049 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 98049 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H12ClN3O4 > 262 $$$$ 102554 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 5.9880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 8.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 7.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 9.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 6.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 9.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 7.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 7.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 19 2 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 102554 > October 2011 > DTP/NCI DIS export via PP > 13146-75-3 > Consistent with Molecular Formula > C12H13N3O2S > 263 $$$$ 112541 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9731 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -8.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3431 -5.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -3.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 -5.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -2.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 2 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 M END > 112541 > October 2011 > DTP/NCI DIS export via PP > 14304-66-6 > Consistent with Molecular Formula > C18H16N2O2 > 292 $$$$ 33182 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5486 -2.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 0.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 0.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -1.1507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 2.8575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -2.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 2.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 3.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 0.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 2.5070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 1.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 -0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -3.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 6 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > 33182 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H8N4OS2 > 276 $$$$ 51351 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 51351 > October 2011 > DTP/NCI DIS export via PP > 76554-24-0 > Consistent with Molecular Formula > C17H16O4 > 284 > CHALCONE,2-HYDROXY-4,6-DIMETHYL $$$$ 58724 CML DOM 09261310112D 19 22 0 0 0 0 0 0 0 0999 V2000 0.4991 5.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 7.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 5.1355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 2.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 6.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 6.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7306 3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 3.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 2.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 5.1355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END > 58724 > October 2011 > DTP/NCI DIS export via PP > 3241-08-5 > Consistent with Molecular Formula > C14H12N2O3 > 256 $$$$ 63161 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -6.1211 -4.4001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -4.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 -6.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -2.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 -4.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -3.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -5.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -5.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5769 -8.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -8.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8760 -8.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -10.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8760 -10.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5769 -11.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5769 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 -7.9692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -5.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 2 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 63161 > October 2011 > DTP/NCI DIS export via PP > 17591-59-2 > Consistent with Molecular Formula > C16H16N4 > 264 $$$$ 76478 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 5.5712 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 -1.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4775 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0594 -5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > 76478 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13N5 > 287 $$$$ 87690 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -13.0806 3.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7815 5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7816 1.3997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7816 -0.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0559 4.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0559 1.6862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7816 4.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4825 3.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4825 2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1742 2.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0806 2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -1.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5924 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -0.9878 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7198 0.1269 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 5 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 87690 > October 2011 > DTP/NCI DIS export via PP > 13233-86-8 > Consistent with Molecular Formula > C12H9N5O3 > 271 > 9-(p-Nitrobenzyl)-9H-purin-6-ol > 9H-Purin-6-ol, 9-(p-nitrobenzyl)- > 6H-Purin-6-one, 1,9-dihydro-9-[(4-nitrophenyl)methyl]- $$$$ 92849 CML DOM 09261310112D 19 22 0 0 0 0 0 0 0 0999 V2000 0.7109 4.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 8.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 5.6632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 3.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 7.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 5.2450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 5.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 6.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 5.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 4.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 4.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 4.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 6.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 7.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 6.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 7.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 2.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 8 2 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 M END > 92849 > October 2011 > DTP/NCI DIS export via PP > 19783-62-1 > Consistent with Molecular Formula > C13H14N2O3S > 278 $$$$ 98938 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1693 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 98938 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16O3 > 280 $$$$ 103189 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 6.1508 4.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 9.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 7.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 7.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 8.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 8.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 7.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 8.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 8.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 7.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 5.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 5.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 5.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 5.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 4.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 5.1672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 3.1182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 3.6672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 9.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 10.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 4.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 3.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 3 0 0 0 0 21 22 3 0 0 0 0 M END > 103189 > October 2011 > DTP/NCI DIS export via PP > 21680-48-8 > Consistent with Molecular Formula > C13H12F3N3O2 > 299 $$$$ 112547 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 2.9731 1.3755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.6255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.8755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.6255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 1.3755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 -6.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 -6.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 -8.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -6.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -6.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -8.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -2.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 M END > 112547 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14N2O2S > 298 $$$$ 116508 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -5.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 2 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END > 116508 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H24N2O2 > 276 $$$$ 116644 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 3.2626 -6.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 -5.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -6.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 -8.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -9.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 -11.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 -11.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 116644 > October 2011 > DTP/NCI DIS export via PP > 13226-09-0 > Consistent with Molecular Formula > C19H14N2 > 270 $$$$ 120961 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 6.7697 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9188 5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 5.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5888 3.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4397 2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 3.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7002 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5511 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > 120961 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H20N2O4 > 280 $$$$ 127886 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -10.6480 2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6480 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3489 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0499 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0499 2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3489 2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7416 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 2.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 1.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 0.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 -4.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 -3.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7037 -4.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -2.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 127886 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H18N2O4 > 278 > Ethyl 2-cyano-3-imino-3-(2-oxooctahydro-1-benzofuran-3-yl)propanoate $$$$ 134199 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.8726 -1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -6.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M END > 134199 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H10N4O4S > 294 $$$$ 139021 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -3.6996 1.0553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -2.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 -3.0514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 1.0553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 2.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 2.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 -4.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 -5.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -5.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3832 -4.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6822 -5.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6822 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 -7.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 -7.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -4.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END > 139021 > October 2011 > DTP/NCI DIS export via PP > 1147-56-4 > Consistent with Molecular Formula > C13H9N3OS > 255 > 1-(2-Thiazoylazo)-2-naphthol > 1-(2-Thiazolylazo)-2-naphthol > 2-Naphthalenol, 1-(2-thiazolylazo)- > 2-Naphthol, 1-(2-thiazolylazo)- $$$$ 149312 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 6 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 4 1 -1 2 1 3 1 4 -1 M END > 149312 > October 2011 > DTP/NCI DIS export via PP > 65990-96-7 > Consistent with Molecular Formula > C16H14N2O2 > 266 $$$$ 159686 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 5.5712 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 159686 > October 2011 > DTP/NCI DIS export via PP > 13898-58-3 > Consistent with Molecular Formula > C14H11NO4 > 257 > Benzoylpas > 4-Benzamidosalicylic acid > Benzoyl-p-aminosalicylic acid > Benzoic acid, 4-(benzoylamino)-2-hydroxy- > Salicylic acid, 4-benzamido- $$$$ 166634 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -6.1527 -2.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -4.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -1.5288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 -2.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 -2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -3.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 -3.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 -3.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 -4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6236 -2.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9355 -4.3687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.0909 -2.5896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3118 -1.4342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -5.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 5 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 166634 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H6Cl3N5 > 267 $$$$ 176367 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -9.8433 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 176367 > October 2011 > DTP/NCI DIS export via PP > 4921-86-2 > Consistent with Molecular Formula > C13H11N3OS > 257 $$$$ 203837 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4392 -0.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -0.7582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5584 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8575 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8575 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5584 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 203837 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H13N3O2 > 267 $$$$ 117197 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 1.6924 1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 3.6048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 5.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 1.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 5.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 4.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 0.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 5.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 1.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2060 3.6048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4196 4.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 2.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7795 1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0089 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2060 2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5823 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4676 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 4.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 4.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 117197 > October 2011 > DTP/NCI DIS export via PP > 21943-52-2 > Consistent with Molecular Formula > C14H13N5O3 > 299 $$$$ 121182 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -6.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -5.6282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -8.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2951 -8.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 18 19 1 0 0 0 0 M END > 121182 > October 2011 > DTP/NCI DIS export via PP > 24807-84-9 > Consistent with Molecular Formula > C10H14N6O3 > 266 > 9-(2-Amino-2-deoxy-d-xylofuranosyl) adenine > 9H-Purin-6-amine, 9-(2-amino-2-deoxy-.beta.-D-xylofuranosyl)- $$$$ 129220 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0073 -1.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.5524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 0.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -1.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 2.5725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 1.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 3.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 4.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 129220 > October 2011 > DTP/NCI DIS export via PP > 10212-28-9 > Consistent with Molecular Formula > C9H11N3O4.C2H4O2 > 285 > Cyclo-C > O2,2'-Cyclocytidine monoacetate > O2,2'-Cyclocytidine, monoacetate (salt) > 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, (2R-(2.alpha.,3.beta.,3a.beta.,9a.beta.,9a.beta.))-, monoacetate (salt) $$$$ 134674 CML DOM 09261310112D 14 15 0 0 0 0 0 0 0 0999 V2000 2.3236 2.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 4.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 -1.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 2.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -0.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > 134674 > October 2011 > DTP/NCI DIS export via PP > 2338-10-5 > Consistent with Molecular Formula > C6HCl4N3 > 257 $$$$ 140873 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -8.8692 -0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 -3.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1682 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 4.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 2.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 -0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 0.3647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4673 2.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 M END > 140873 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12ClN3O2 > 278 > 2-Amino-N-(4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl)acetamide $$$$ 151262 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -8.7182 -8.8995 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 3 0 0 0 0 M END > 151262 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H9BrN2 > 285 > Benzeneacetonitrile, 4-bromo-.alpha.-(3-pyridinylmethylene)- $$$$ 162188 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -9.8433 -5.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -3.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -4.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 -4.0158 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -4.5367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -5.7535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 162188 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H7F6NO2 > 275 $$$$ 166846 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 5.9462 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 166846 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H18N4O3 > 266 $$$$ 178873 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 1.5476 1.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 3.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3513 -0.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6595 -3.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3476 -1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8558 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2457 -3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3605 -4.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 2.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3558 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8558 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6058 -0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1058 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 178873 > October 2011 > DTP/NCI DIS export via PP > 67194-28-9 > Consistent with Molecular Formula > C13H16O6 > 268 $$$$ 205909 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 9.5246 12.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9918 12.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7418 11.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7381 10.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 205909 > October 2011 > DTP/NCI DIS export via PP > 54780-06-2 > Consistent with Molecular Formula > C14H14N2O3S > 290 $$$$ 117446 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -3.1235 7.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 7.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 5.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 6.2233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 6.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 1.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 5.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 8.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 7.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 9.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 4.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 4.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7313 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 10.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 117446 > October 2011 > DTP/NCI DIS export via PP > 59712-82-2 > Consistent with Molecular Formula > C11H19NO4S > 261 $$$$ 121268 CML DOM 09261310112D 20 23 0 0 0 0 0 0 0 0999 V2000 6.1202 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3093 10.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 8.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7275 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 6.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121268 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H20N2O2 > 272 $$$$ 129929 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 129929 > October 2011 > DTP/NCI DIS export via PP > 26687-09-2 > Consistent with Molecular Formula > C16H14N2O2 > 266 $$$$ 135412 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 2.7275 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -8.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -8.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -11.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -3.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -8.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -10.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 3 0 0 0 0 19 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > 135412 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H20N2 > 288 $$$$ 140899 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 4.6471 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2544 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3727 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3727 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5044 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5044 3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0044 3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7544 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2544 4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0044 6.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 140899 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H12N2O3 > 268 $$$$ 153172 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.3236 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 153172 > October 2011 > DTP/NCI DIS export via PP > 25538-78-7 > Consistent with Molecular Formula > C14H12N2O4 > 272 $$$$ 163802 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 5.4706 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 8.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 5.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 6.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5246 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6668 10.0246 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.9658 7.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 163802 > October 2011 > DTP/NCI DIS export via PP > 31366-38-8 > Consistent with Molecular Formula > C13H10N2O4 > 258 $$$$ 168221 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 4.6471 -7.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.4892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -9.7392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -7.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 168221 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H14N2O2S > 286 > 5H-Pyrido[3,4-b][1,4]benzothiazine-5-ethanol, acetate (ester) $$$$ 179822 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.7295 -1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -6.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 -3.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -3.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -4.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 -4.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1030 -3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6112 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7131 -4.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8314 -5.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 -5.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2049 -4.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8150 -6.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4415 -7.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9333 -7.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 179822 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H12O5 > 260 $$$$ 205913 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5164 12.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 6.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 5.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 5.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 12.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 11.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 10.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 10.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 1.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 6.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 7.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 8.6763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 8.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 10.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 10.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 205913 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H10N2O3S > 262 $$$$ 117908 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.7834 1.2901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -1.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 2.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 2.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 117908 > October 2011 > DTP/NCI DIS export via PP > 22258-76-0 > Consistent with Molecular Formula > C15H14N2S2 > 286 $$$$ 122253 CML DOM 09261310112D 22 27 0 0 0 0 0 0 0 0999 V2000 -7.9274 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9028 -1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9274 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9274 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9028 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2265 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -5.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -6.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -5.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2265 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -6.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9274 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 -0.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 M END > 122253 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H14N2O2 > 290 $$$$ 130801 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 20 21 1 0 0 0 0 M END > 130801 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H16N2O2 > 280 > 2-{[(6-Methoxyquinolin-8-yl)amino]methyl}phenol $$$$ 135894 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3836 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1231 -1.0930 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.8608 -2.3098 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6440 -4.0474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -4.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 13 14 1 0 0 0 0 M END > 135894 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H12Cl3NO > 269 $$$$ 141538 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.7784 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 -7.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 -5.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -6.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7784 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -5.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -3.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -7.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -8.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -8.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 -7.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 -10.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 141538 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H24O5 > 296 > OVALICINE SUBST. > Ovalicine subst. $$$$ 153792 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 M END > 153792 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H15N3O2 > 269 $$$$ 164464 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.6471 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 164464 > October 2011 > DTP/NCI DIS export via PP > 4765-49-5 > Consistent with Molecular Formula > C14H11ClN2O2 > 275 $$$$ 168225 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.5345 7.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 7.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 6.2914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4981 6.2914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9246 5.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2845 5.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4080 8.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2897 9.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0181 7.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5099 7.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7815 9.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3916 8.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9162 8.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2845 3.9098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 3.1598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 20 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 168225 > October 2011 > DTP/NCI DIS export via PP > 25857-64-1 > Consistent with Molecular Formula > C15H14N6 > 278 $$$$ 180964 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 180964 > October 2011 > DTP/NCI DIS export via PP > 57998-99-9 > Consistent with Molecular Formula > C16H18O4 > 274 $$$$ 207895 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 3.2865 4.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 4.7747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 5.2382 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 4 9 1 11 -1 17 1 18 -1 M END > 207895 > October 2011 > DTP/NCI DIS export via PP > 58131-57-0 > Consistent with Molecular Formula > C11H13N5O4 > 279 > Benzofurazan, 4-(4-methyl-1-piperazinyl)-7-nitro-, 3-oxide > WLN: T56 BNONJ BO FNW I- AT6N DNTJ D1 $$$$ 118628 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.2207 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 118628 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H16O5 > 288 $$$$ 122385 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.1317 -1.0365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0535 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0535 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3525 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 -2.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7054 -5.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > 122385 > October 2011 > DTP/NCI DIS export via PP > 21431-24-3 > Consistent with Molecular Formula > C10H10N2O3S2 > 270 $$$$ 130847 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7500 3.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 4.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 2.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 6.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 2.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1110 4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4100 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8120 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4100 2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8119 2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2139 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1110 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2139 8.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2139 6.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 8.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 6.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 3.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 130847 > October 2011 > DTP/NCI DIS export via PP > 16219-60-6 > Consistent with Molecular Formula > C17H11N3O2 > 289 $$$$ 137399 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 6.2226 -5.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 -3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -3.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -4.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 -6.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -7.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -5.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 -8.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -7.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -8.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6715 -5.6561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -4.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 20 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 137399 > October 2011 > DTP/NCI DIS export via PP > 94300-82-0 > Consistent with Molecular Formula > C19H15NO > 273 $$$$ 142269 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 7.5197 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 142269 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H15N3OS > 273 $$$$ 154127 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.9731 -6.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -9.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -5.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 154127 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H12Cl3N3 > 281 $$$$ 164880 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8726 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 164880 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H17NO2 > 291 $$$$ 170637 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -12.4414 8.9183 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.1423 8.1683 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.2452 5.9183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 4.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 5.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 6.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 6.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 8.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 8.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 170637 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16N4O > 256 $$$$ 193528 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -3.2687 -7.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -7.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -8.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 -5.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -9.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 -10.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -7.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -4.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 -3.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9108 -3.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -4.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 -3.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -3.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8416 -5.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3051 -6.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7723 -6.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 193528 > October 2011 > DTP/NCI DIS export via PP > 1086-05-1 > Consistent with Molecular Formula > C11H16N2O4S > 272 $$$$ 211336 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 211336 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H13ClN2O4 > 273 $$$$ 119805 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 7.2113 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -5.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -5.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 3.2596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0152 2.5096 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7161 4.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -1.2404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -1.9904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -6.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 119805 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H13N3O3 > 295 $$$$ 125344 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 7.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 9.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 7.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0526 6.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 M END > 125344 > October 2011 > DTP/NCI DIS export via PP > 28136-94-9 > Consistent with Molecular Formula > C15H17ClO3 > 281 > .alpha.-Chlorosantonin > Naphtho[1,2-b]furan-2,8(3H)-dione, 7-chloro-3a,4,5,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]- > Eudesma-1,4-dien-12-oic acid, 2-chloro-6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)- $$$$ 133002 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -7.1640 -6.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1640 -9.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 -7.2142 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 -5.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -7.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -4.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -3.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -6.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 -5.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4630 -7.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4630 -8.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 -8.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -2.8784 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0441 -1.4688 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9462 -3.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 133002 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10NO6P > 259 $$$$ 137577 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.8702 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 137577 > October 2011 > DTP/NCI DIS export via PP > 32812-32-1 > Consistent with Molecular Formula > C18H17N3 > 275 $$$$ 144694 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 144694 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H14N2O > 274 $$$$ 156957 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 3.3901 -3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -5.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 -9.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 -4.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 -5.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 7 2 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 M END > 156957 > October 2011 > DTP/NCI DIS export via PP > 80953-62-4 > Consistent with Molecular Formula > C13H13NO5 > 263 $$$$ 165599 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 4.0711 6.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 5.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 3.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 6.4486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 7.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 7.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 8.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 9.4486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 10.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2673 9.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 M END > 165599 > October 2011 > DTP/NCI DIS export via PP > 727-34-4 > Consistent with Molecular Formula > C10H13N3O3S2 > 287 $$$$ 170955 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.6471 9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 19 22 1 0 0 0 0 M END > 170955 > October 2011 > DTP/NCI DIS export via PP > 31232-26-5 > Consistent with Molecular Formula > C20H21NO > 291 > WA 335 > W-A 335 > WA 335BS > Danitracen > Danitracene > 9,10-Dihydro-10-(1-methyl-4-piperidylidene)-9-anthrol > 9-Anthracenol, 9,10-dihydro-10-(1-methyl-4-piperidinylidene)- > 9-Anthrol, 9,10-dihydro-10-(1-methyl-4-piperidylidene)- $$$$ 195327 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 4.2721 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 195327 > October 2011 > DTP/NCI DIS export via PP > 52583-84-3 > Consistent with Molecular Formula > C13H13N5S > 271 > 4-APPT $$$$ 213708 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.6069 -7.7474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -13.7474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -4.6157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -9.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 -11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -12.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -5.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -9.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -7.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -6.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -6.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 213708 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9F2N3O2 > 253 $$$$ 120631 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5221 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -2.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -3.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -6.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -6.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 -4.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7507 -5.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 120631 > October 2011 > DTP/NCI DIS export via PP > 22219-63-2 > Consistent with Molecular Formula > C15H14O4 > 258 $$$$ 125605 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9731 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 M END > 125605 > October 2011 > DTP/NCI DIS export via PP > 33227-84-8 > Consistent with Molecular Formula > C14H15N3O2 > 257 $$$$ 133351 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -8.1692 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 6.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5712 8.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2721 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1693 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 2.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6740 1.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9731 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 4 14 1 15 -1 18 1 19 -1 M END > 133351 > October 2011 > DTP/NCI DIS export via PP > 3273-78-7 > Consistent with Molecular Formula > C12H10N4O5 > 290 $$$$ 138389 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5221 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 11.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 138389 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H13ClN2O2 > 253 $$$$ 147866 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 147866 > October 2011 > DTP/NCI DIS export via PP > 78069-87-1 > Consistent with Molecular Formula > C17H22N4 > 282 $$$$ 157522 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 17 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 157522 > October 2011 > DTP/NCI DIS export via PP > 27398-41-0 > Consistent with Molecular Formula > C14H15ClN4 > 275 $$$$ 165701 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 -11.6240 4.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1240 4.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8740 3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1240 2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8740 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1240 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6240 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6240 2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8740 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4251 1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4251 3.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8740 3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1523 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8285 1.6657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6068 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -1.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 M END > 165701 > October 2011 > DTP/NCI DIS export via PP > 3974-60-5 > Consistent with Molecular Formula > C17H17N3S > 295 > 4-[(5,6-Dihydro-4H-imidazo[4,5,1-ij]quinolin-2-ylmethyl)sulfanyl]aniline $$$$ 174084 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -6.7995 -4.4404 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 0.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 -0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 -0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 -2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 -0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 -2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3976 -2.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6966 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 3.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3976 1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 1.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 174084 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11BrN2O2 > 295 $$$$ 197046 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.1716 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 10.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 10.9062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 12.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 12.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 197046 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H8N4O3S > 252 $$$$ 214029 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 1.6740 -4.3995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 214029 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H12FNO > 265 $$$$ 120913 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4283 3.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 6.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 6.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 3.9738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 8.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 2.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 3.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 6.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 6.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 4.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 5.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 7.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 6.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 5.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 4.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 4.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 7.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 7.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 9.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 10.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 120913 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H18N2O3 > 262 $$$$ 126224 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 -2.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -4.9216 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2745 -3.6226 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.5245 -4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -7.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 126224 > October 2011 > DTP/NCI DIS export via PP > 65974-52-9 > Consistent with Molecular Formula > C12H11NO6 > 265 $$$$ 134058 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9731 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -5.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 7 2 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 M END > 134058 > October 2011 > DTP/NCI DIS export via PP > 32330-98-6 > Consistent with Molecular Formula > C10H9N3OS2 > 251 $$$$ 138398 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.5736 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 138398 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H23N3O2 > 289 $$$$ 148832 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 7.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 7.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 6.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 5.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 7.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 8.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 9.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 8.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 10.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8433 10.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 11.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 148832 > October 2011 > DTP/NCI DIS export via PP > 21293-29-8 > Consistent with Molecular Formula > C15H20O4 > 264 > ABA > Abscisin II > Abscisic acid > ABSCISIC ACID > (+)-Abscisin II > (+)-Abscisic acid > cis-Abscisic acid > Abscisic acid, (+)- > (S)-(+)-Abscisic acid > (+)-cis-Abscisic acid > Dormin (abscission factor) > 2-cis,4-trans-Abscisic acid > cis-trans-(+)-Abscissic acid > 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [S-(Z,E)]- > 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)- > Dormin $$$$ 158549 CML DOM 09261310112D 20 23 0 0 0 0 0 0 0 0999 V2000 7.5408 0.9136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6976 -0.5781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -1.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2957 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 -2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 -2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2957 -3.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 5.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 -0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 5.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6976 -3.5781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 158549 > October 2011 > DTP/NCI DIS export via PP > 7554-97-4 > Consistent with Molecular Formula > C16H12N4 > 260 $$$$ 166596 CML DOM 09261310112D 19 22 0 0 0 0 0 0 0 0999 V2000 2.3753 7.4052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 8.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 5.9786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 7.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 5.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4060 6.3967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6195 5.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 4.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6560 4.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 5.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 5.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 7.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 5.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 4.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 4.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 2.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 2.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 166596 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H8N4OS > 268 $$$$ 175743 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 M END > 175743 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16N6 > 268 $$$$ 201634 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.6471 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 201634 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H14N2O2S > 274 $$$$ 215275 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.1996 6.1192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 7.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 4.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 4.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 8.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 7.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 9.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 9.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 10.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 3.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 6.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 5.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 8.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 215275 > October 2011 > DTP/NCI DIS export via PP > 54968-39-7 > Consistent with Molecular Formula > C17H16N2OS > 296 $$$$ 215585 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.6069 -13.7474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -4.6157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -9.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 -11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -12.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -5.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -7.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -9.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -7.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -6.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -6.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 215585 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H12ClN3O2 > 266 $$$$ 241998 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.7953 4.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 5.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 4.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 5.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 4.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 7.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 5.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 8.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 3.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 6.4951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 11.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 7.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 4.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 7.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 9.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 11.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 11 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 241998 > October 2011 > DTP/NCI DIS export via PP > 36200-99-4 > Consistent with Molecular Formula > C14H18N2O5 > 294 $$$$ 288024 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 2.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7630 3.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 4.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8416 1.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2044 2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7008 2.8756 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2627 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1136 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2402 3.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 288024 > October 2011 > DTP/NCI DIS export via PP > 24535-63-5 > Consistent with Molecular Formula > C11H11N3O3S2 > 297 $$$$ 299968 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -6.1928 -6.5852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -8.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 -5.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -7.0898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -6.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -4.6761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -7.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -8.7297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -6.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -4.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -7.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0360 -8.0770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 -9.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 -8.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -9.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -4.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 299968 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H14N4O3S > 270 $$$$ 308814 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 2.7275 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -11.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -5.0258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 21 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 2 0 0 0 0 8 12 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 308814 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H13NO > 283 $$$$ 319436 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.3236 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -13.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -9.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -12.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -10.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -12.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -11.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 19 20 3 0 0 0 0 M END > 319436 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H17N3OS > 299 $$$$ 331972 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2255 3.6226 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0245 2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 331972 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H17N3O3 > 263 $$$$ 352888 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 352888 > October 2011 > DTP/NCI DIS export via PP > 21738-42-1 > Consistent with Molecular Formula > C14H21N3O3 > 279 > Oxamniquine > Vansil > Mansil > UK 4261 > UK 4271 > UK-4271 > 2-(Isopropylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoline-6-methanol > 1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinemethanol > 6-Quinolinemethanol, 1,2,3,4-tetrahydro-2-[[(1-methylethyl)amino]methyl]-7-nitro- > 6-Quinolinemethanol, 1,2,3,4-tetrahydro-2-[(isopropylamino)methyl]-7-nitro- $$$$ 367416 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 2.0490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 367416 > October 2011 > DTP/NCI DIS export via PP > 74396-45-5 > Consistent with Molecular Formula > C14H10N4OS > 282 $$$$ 177866 CML DOM 09261310112D 15 17 0 0 0 0 0 0 0 0999 V2000 3.0568 0.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 2.2055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2529 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2529 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -4.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -4.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 M END > 177866 > October 2011 > DTP/NCI DIS export via PP > 3352-83-8 > Consistent with Molecular Formula > C13H7BrO > 259 > 2-bromo-1H-phenalen-1-one $$$$ 216183 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 2.8726 -2.5245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -13.7745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9216 -14.5245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3235 -14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 15 1 16 -1 M END > 216183 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H12FN3O3 > 289 $$$$ 242557 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 0.7500 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 9.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 6.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 11 3 0 0 0 0 9 10 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 242557 > October 2011 > DTP/NCI DIS export via PP > 10537-47-0 > Consistent with Molecular Formula > C18H22N2O > 282 > S-15126 > GCP5126 > GCP 5126 > ENT 27910 > Malonoben > (3,5-Di-t-butyl-4-hydroxybenzylidene)malononitrile > 3,5-Di-tert-butyl-4-hydroxybenzilidenemalononitrile > (3,5-Di-tert-butyl-4-hydroxy-benzylidene)malononitrile > Malononitrile, 3,5-di-tert-butyl-4-hydroxybenzylidene- > 2-[[3,5-Bis(1,1-dimethyl)-4-hydroxyphenyl]methylene]propanedinitrile > 2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile > Propanedinitrile, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- $$$$ 289748 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3578 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -0.8963 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0688 1.5308 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -2.3228 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4505 0.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -0.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 -2.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7005 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 -0.9817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 -2.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 2 3 1 6 -1 M END > 289748 > October 2011 > DTP/NCI DIS export via PP > 60875-29-8 > Consistent with Molecular Formula > C12H14N4OS > 262 $$$$ 301167 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 -2.2231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -4.8212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -3.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 -2.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 15 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 11 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 13 15 1 0 0 0 0 M END > 301167 > October 2011 > DTP/NCI DIS export via PP > 10344-41-9 > Consistent with Molecular Formula > C10H7Cl2N3S > 272 $$$$ 310113 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 1.6521 4.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 4.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 4.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 4.6288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5584 3.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 2.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 3.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 -0.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7787 0.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1521 1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3888 -0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0338 2.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7622 0.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2540 0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1357 1.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 310113 > October 2011 > DTP/NCI DIS export via PP > 40106-36-3 > Consistent with Molecular Formula > C13H14N2O3S > 278 $$$$ 319471 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2255 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 6.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 6.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 5.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 7.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 8.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 8.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 7.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 319471 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H16N2O2S > 252 $$$$ 332452 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.9324 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 1.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 -0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 1.9950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -2.7749 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -0.9322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 0.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -0.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > 332452 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9ClFN3OS > 286 $$$$ 358311 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 5.5711 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 M END > 358311 > October 2011 > DTP/NCI DIS export via PP > 94597-56-5 > Consistent with Molecular Formula > C14H13N3O3 > 271 $$$$ 367474 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 4.0245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 1.2617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 -2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4966 -3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4966 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7957 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7957 -2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0947 -3.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3447 -4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8447 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3937 -3.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 367474 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H19N3O > 281 $$$$ 299967 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0100 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 2.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -0.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 0.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 2.1238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 -3.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 -0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5091 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 M END > 299967 > October 2011 > DTP/NCI DIS export via PP > 66870-63-1 > Consistent with Molecular Formula > C14H13N3O2S > 287 $$$$ 216618 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 2.9731 0.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -3.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -5.3504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -6.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 216618 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H19N3OS > 265 $$$$ 265372 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 1.4323 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3294 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3294 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4861 1.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9275 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9275 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0765 3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4861 2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1870 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1870 -1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0842 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 265372 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H20N6O > 264 > Pyrazinecarbonitrile, 3-amino-5-[[2-(diethylamino)ethyl]amino]-6-methyl-, 4-oxide $$$$ 294150 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 3.2769 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 2.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 1.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 4.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 2.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 4.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 0.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 2.5649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7490 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7490 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0481 -1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0481 0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -1.0042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0422 -1.4677 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5835 -2.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3471 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6461 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9452 -1.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > 294150 > October 2011 > DTP/NCI DIS export via PP > 62195-01-1 > Consistent with Molecular Formula > C13H17N5O3 > 291 $$$$ 302584 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 -2.2231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -3.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 2.9731 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.8995 4.2721 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.1495 2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 -2.2231 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.8995 -3.5221 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.1495 -2.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 4 14 1 15 -1 17 1 18 -1 M END > 302584 > October 2011 > DTP/NCI DIS export via PP > 66474-53-1 > Consistent with Molecular Formula > C10H6N4O4S > 278 $$$$ 311165 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.7024 -5.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -7.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -9.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 -9.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -10.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -9.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -5.3146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -6.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -6.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -4.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -11.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -9.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -11.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -3.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -4.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -5.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -5.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 9 10 2 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 311165 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H19N3O2 > 285 > Benzenamine, N-(4,4,6-trimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'(5'H)-[1,3,4]oxadiazol]-5-ylidene)- > Benzenamine, N-[4,4,6-trimethylspiro(7-oxabicyclo[4.1.0]heptane-2,2'(5'H)-[1,3,4]oxadiazol)-5-ylidene]- $$$$ 321792 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 6.3775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 7.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 7.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 8.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 4.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M END > 321792 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H8ClN3OS > 254 $$$$ 338564 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9954 7.5702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 4.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 8.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 4.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 8.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 3.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 8.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 6.2711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 8.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 7.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > 338564 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H13ClN4O > 277 $$$$ 361570 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 2.2500 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 4.6471 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.2500 5.9462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.2500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 361570 > October 2011 > DTP/NCI DIS export via PP > 79340-22-0 > Consistent with Molecular Formula > C10H9N3O5S > 283 $$$$ 367480 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -9.3409 -6.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1274 -5.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8774 -8.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1274 -4.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 -6.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3774 -8.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 -4.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -3.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -4.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -5.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -4.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -3.0364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.7591 -9.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1490 -10.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0307 -12.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5225 -11.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1326 -10.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2509 -9.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 -6.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 367480 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H12ClN3O > 298 $$$$ 217306 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0490 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 8.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 217306 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H18O5 > 290 $$$$ 236254 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -6.6536 -5.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 -6.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4401 -4.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -6.6746 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2266 -5.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -7.8881 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.0718 -7.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0802 -4.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1949 -5.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6215 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9334 -3.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8187 -2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3921 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4401 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -4.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -3.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -5.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 4 1 6 -1 M END > 236254 > October 2011 > DTP/NCI DIS export via PP > 17953-33-2 > Consistent with Molecular Formula > C16H14N2O2 > 266 $$$$ 269904 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.2691 -1.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -0.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 3.3898 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -1.7940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 -4.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 M END > 269904 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16Cl2N2O > 299 $$$$ 294153 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5966 2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 3.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 1.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 4.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -0.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 1.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -2.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 -1.0184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7555 -1.0445 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4833 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.0843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5626 -0.9523 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0666 -3.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 4 15 1 16 -1 19 1 20 -1 M END > 294153 > October 2011 > DTP/NCI DIS export via PP > 62195-14-6 > Consistent with Molecular Formula > C11H8N6O4 > 288 $$$$ 302867 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.8402 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -4.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -4.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -3.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 -3.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -5.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -4.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -4.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -1.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -3.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -4.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 1.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 1.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 -5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -1.2122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 3.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 3 11 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 8 2 0 0 0 0 5 14 2 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 302867 > October 2011 > DTP/NCI DIS export via PP > 79823-71-5 > Consistent with Molecular Formula > C14H16N4O3 > 288 > 3H-Pyrrole-4-carboxylic acid, 2,5-diamino-3-[(4-methoxyphenyl)imino]-, ethylester $$$$ 312606 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8122 6.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 4.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 6.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 3.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 6.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 4.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 6.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 4.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 5.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 9.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 7.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 9.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 10.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 7.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 10.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 11.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 5.3887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 6.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 7.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 10.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 9.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 312606 > October 2011 > DTP/NCI DIS export via PP > 70261-91-5 > Consistent with Molecular Formula > C15H16N4O2 > 284 $$$$ 326644 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 1.7065 -2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -4.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -3.6709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -4.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 -3.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 -6.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -8.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -4.8844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -6.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 -9.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 -4.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4731 -8.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 -2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 -9.9670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 0.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 3 0 0 0 0 M END > 326644 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H9ClN4 > 269 $$$$ 343526 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 7.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 5.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 7.1558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 6.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 7.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 6.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 8.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 M END > 343526 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11NO2S2 > 265 $$$$ 362093 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.9767 2.7147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 4.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -0.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 2.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -0.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 3.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -4.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 362093 > October 2011 > DTP/NCI DIS export via PP > 87100-99-0 > Consistent with Molecular Formula > C14H11ClN2O2 > 275 $$$$ 369066 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 0.7500 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 5.8606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 1.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1564 2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6564 2.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4064 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 369066 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H7N5O3 > 269 $$$$ 204939 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.2745 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 204939 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H17NO3 > 295 $$$$ 237530 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 8.8188 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -4.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -4.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 M END > 237530 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H22O5 > 294 > PHACIDIN > Phacidin $$$$ 276736 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9039 4.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1539 2.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 276736 > October 2011 > DTP/NCI DIS export via PP > 65367-74-0 > Consistent with Molecular Formula > C17H15NO3 > 281 $$$$ 294625 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 0.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 4.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 5.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5394 4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 5.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9532 3.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 5.5711 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6005 6.8702 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6005 4.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 6.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 8.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6450 6.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4974 1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 294625 > October 2011 > DTP/NCI DIS export via PP > 51883-92-2 > Consistent with Molecular Formula > C13H13N5O3 > 287 $$$$ 303304 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -6.1317 6.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 4.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 20 3 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 303304 > October 2011 > DTP/NCI DIS export via PP > 36698-20-1 > Consistent with Molecular Formula > C18H14N2 > 258 $$$$ 316458 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -6.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 316458 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H13N5O3 > 263 > Neplanocin A > (-)-Neplanocin A > 3-Cyclopentene-1,2-diol, 5-(6-amino-9H-purin-9-yl)- 3-(hydroxymethyl)-, [1S-(1.ALPHA.,2.ALPHA.,5.BETA.)]- > 3-Cyclopentene-1,2-diol, 5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)-, (1S,2R,5R)- $$$$ 326921 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 3.6496 -13.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -13.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -12.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -12.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 -10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -9.4683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -4.5326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -3.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -3.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 -1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 326921 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H14N2S2 > 274 $$$$ 343557 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 343557 > October 2011 > DTP/NCI DIS export via PP > 34490-00-1 > Consistent with Molecular Formula > C13H10Cl2N2O > 281 $$$$ 363801 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 8.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 8.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 9.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > 363801 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H15N3O > 253 $$$$ 369070 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 2 20 1 21 -1 M END > 369070 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H9N3O3S > 299 $$$$ 252172 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.2721 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 252172 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18O2 > 278 > 2-[(4-ETHOXYPHENYL)METHYLENE]-3,4-DIHYDRO-1(2H)-NAPHTHALENONE $$$$ 238929 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 0.7500 3.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 3.2626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3083 2.7991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3083 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 238929 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H6Cl2N2OS > 273 $$$$ 283845 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 0.7500 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 283845 > October 2011 > DTP/NCI DIS export via PP > 1939-53-3 > Consistent with Molecular Formula > C18H11NO2 > 273 $$$$ 294747 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 8.1139 0.3741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 0.5140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 -0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -1.7032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 -1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -3.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 -4.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -3.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -5.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -5.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -3.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4399 -4.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2707 1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 -4.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 294747 > October 2011 > DTP/NCI DIS export via PP > 63237-95-6 > Consistent with Molecular Formula > C11H17N3OS2 > 271 $$$$ 305329 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 4.4235 2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -2.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -3.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.2752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 0.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 2.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -1.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 3 6 2 0 0 0 0 4 20 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 6 19 1 0 0 0 0 6 9 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 M END > 305329 > October 2011 > DTP/NCI DIS export via PP > 59548-37-7 > Consistent with Molecular Formula > C15H10N4O > 262 $$$$ 318799 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3501 -4.1015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 -2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 2.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 3.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -4.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -1.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 4.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 318799 > October 2011 > DTP/NCI DIS export via PP > 32659-31-7 > Consistent with Molecular Formula > C9H12ClN3O4 > 262 > 2(1H)-Pyrimidinone, 4-amino-1-(5-chloro-5-deoxy-.beta.-D-arabinofuranosyl)- $$$$ 327444 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -4.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 -3.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -3.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -4.9581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -7.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -8.8118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -6.1717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 -2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -9.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 -4.2358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 327444 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H20N2S2 > 268 $$$$ 348970 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 348970 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H18N6 > 258 $$$$ 364889 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 1.1402 5.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 3.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 2.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 3.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 4.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 5.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 6.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4518 1.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 1.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4518 3.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 5.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4518 6.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 364889 > October 2011 > DTP/NCI DIS export via PP > 75451-07-9 > Consistent with Molecular Formula > C17H17NO4 > 299 $$$$ 370383 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 2.4537 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 -2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 0.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 -5.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -4.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 -4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 -3.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 0.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 -2.1319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0702 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 -8.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2922 -6.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 -3.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -4.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 -7.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2922 -3.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 16 17 3 0 0 0 0 M END > 370383 > October 2011 > DTP/NCI DIS export via PP > 91296-23-0 > Consistent with Molecular Formula > C11H12N4O4 > 264 $$$$ 280492 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.3044 -6.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -7.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -5.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -8.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -6.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -7.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -8.0862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -5.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -3.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -8.1717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -8.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -6.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -2.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -9.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -9.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 280492 > October 2011 > DTP/NCI DIS export via PP > 51486-13-6 > Consistent with Molecular Formula > C13H18N2O2S2 > 298 $$$$ 240029 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 -9.8433 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 240029 > October 2011 > DTP/NCI DIS export via PP > 75624-18-9 > Consistent with Molecular Formula > C13H16N2O5 > 280 > 4-Pyrimidinecarboxylic acid, 2-(3-ethoxy-3-oxo-1-propenyl)-1,6-dihydro-5-methyl-6-oxo-, ethyl ester $$$$ 283856 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 3.0086 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 2.0557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 3.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 2.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2586 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 3.3547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2586 -3.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7586 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7586 -3.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5086 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0086 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -1.8415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7586 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 18 1 0 0 0 0 6 10 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 M END > 283856 > October 2011 > DTP/NCI DIS export via PP > 58913-50-1 > Consistent with Molecular Formula > C14H18N2OS > 262 $$$$ 296934 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 4.4731 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -4.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 -2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -0.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3212 -4.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -7.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 -4.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 -7.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 -8.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3212 -6.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 M END > 296934 > October 2011 > DTP/NCI DIS export via PP > 2451-62-9 > Consistent with Molecular Formula > C12H15N3O6 > 297 > TGT > XB 2615 > Teroxirone > Triglycidylisocyanurate > Triglycidyl isocyanurate > Tri(epoxypropyl)isocyanurate > 1,3,5-TRIGLYCIDYL ISOCYANURATE > 1,3,5-Triglycidyl isocyanurate > Tris(epoxypropyl) isocyanurate > Tris(2-epoxypropyl) isocyanurate > 1,3,5-Triglycidylisocyanuric acid > Tris(2,3-epoxypropyl) isocyanurate > 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-, (.alpha.)- > 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)- > 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)- > s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2,3-epoxypropyl)- $$$$ 305743 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -8.6907 5.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0806 4.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9623 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0642 4.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3522 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4541 2.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 -2.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 -2.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 -3.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1825 5.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1022 0.1339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 -0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8850 1.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 -3.3707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 5 15 2 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 17 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 305743 > October 2011 > DTP/NCI DIS export via PP > 27199-40-2 > Consistent with Molecular Formula > C13H8ClN3O > 258 > RI-64 > RJ-64 > RJ 64 > Udarnol > Pifexole > 3-(4-Pyridyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole > 4-[5-(o-Chlorophenyl)-1,2,4-oxadiazol-3-yl]pyridine > 1,2,4-Oxadiazole, 5-(2-chlorophenyl)-3-(4-pyridyl)- > Pyridine, 4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]- > Pyridine, 4-[5-(o-chlorophenyl)-1,2,4-oxadiazol-3-yl]- $$$$ 319029 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.3062 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 2.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 0.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 -1.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 319029 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H24N2O2 > 288 $$$$ 328130 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.5583 4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 3.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 6.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 6.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 4.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 5.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 4.7527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 6.9695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 8.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 5.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 7.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 5.4455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 8.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 9.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 11.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 11.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 9.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 8.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 328130 > October 2011 > DTP/NCI DIS export via PP > 39263-82-6 > Consistent with Molecular Formula > C14H19N3S > 261 $$$$ 351674 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 0.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1495 2.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 3 0 0 0 0 M END > 351674 > October 2011 > DTP/NCI DIS export via PP > 27531-45-9 > Consistent with Molecular Formula > C20H18N2 > 286 $$$$ 366086 CML DOM 09261310112D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.8191 1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 0.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 1.3487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -0.5501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -1.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -3.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -1.9350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.1212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 366086 > October 2011 > DTP/NCI DIS export via PP > 91260-06-9 > Consistent with Molecular Formula > C9H7N3OS3 > 269 > 4-Thiazolidinone, 3-(1,3,4-thiadiazol-2-yl)-2-(2-thienyl)- $$$$ 372769 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 3.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 3 0 0 0 0 M END > 372769 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H9Cl2NO > 290 $$$$ 331977 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 1.8647 2.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 5.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 4.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 5.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 5.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0819 4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8319 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0820 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 331977 > October 2011 > DTP/NCI DIS export via PP > 62613-76-7 > Consistent with Molecular Formula > C15H14N2O2 > 254 $$$$ 241621 CML DOM 09261310112D 14 14 0 0 0 0 0 0 0 0999 V2000 3.1740 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 0.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9241 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4241 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1741 -3.7966 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -1.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 241621 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H11BrN2O2S > 279 $$$$ 285669 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 2.9914 1.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 3.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 -1.6428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8391 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 1.3814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 -2.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 1.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 -2.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9738 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9738 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4871 2.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 2.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 285669 > October 2011 > DTP/NCI DIS export via PP > 59851-15-9 > Consistent with Molecular Formula > C11H14N2O3S > 254 $$$$ 299514 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1495 2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 5.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 9.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 9.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 10.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 10.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 11.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 12.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 14.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 12.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 14.2858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 4.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 299514 > October 2011 > DTP/NCI DIS export via PP > 27146-16-3 > Consistent with Molecular Formula > C13H12N4O2S > 288 $$$$ 307703 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 307703 > October 2011 > DTP/NCI DIS export via PP > 24122-31-4 > Consistent with Molecular Formula > C14H9ClN2O > 257 $$$$ 319079 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 4.9123 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 -1.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 2.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 1.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 -3.4701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4075 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4075 -1.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 3.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 3.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 4.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 319079 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H17ClN2O3 > 297 $$$$ 330796 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 3.4599 4.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 1.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4345 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6845 -0.2082 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6845 -1.7082 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3162 3.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 5.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3246 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4393 1.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8659 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1778 -0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0631 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6365 -1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 11 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > 330796 > October 2011 > DTP/NCI DIS export via PP > 69511-80-4 > Consistent with Molecular Formula > C16H13NO4 > 283 $$$$ 351691 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 351691 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H24N2O > 260 $$$$ 366802 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0755 0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 -0.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -1.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -1.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -2.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -5.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2084 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8966 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5203 -2.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6757 -1.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 -4.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3811 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1311 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6311 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6311 -8.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1311 -8.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 366802 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H22N4O > 298 $$$$ 374703 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6740 9.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 10.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 10.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 8.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 9.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 6.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 8.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 6.9976 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 5.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 3.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 3.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 6.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 8.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 8.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 6.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 374703 > October 2011 > DTP/NCI DIS export via PP > 30758-41-9 > Consistent with Molecular Formula > C18H19O2P > 298 $$$$ 228155 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 2.2941 -4.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -4.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -3.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -4.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -1.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.4093 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0516 -6.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -1.4451 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9333 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -8.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 4 13 1 15 -1 18 1 19 -1 M END > 228155 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H6N4O4S > 290 $$$$ 374814 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 2.2500 5.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 374814 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H20N2O3 > 276 $$$$ 400938 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -6.7322 -6.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6963 -7.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1736 -7.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1377 -8.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6866 -5.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1638 -5.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6150 -8.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1280 -6.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6052 -6.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 M END > 400938 > October 2011 > DTP/NCI DIS export via PP > 7467-28-9 > Consistent with Molecular Formula > C13H11N5O > 253 $$$$ 637343 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 3 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 637343 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16N2O > 276 $$$$ 680515 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -7.0245 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4917 2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6485 4.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2782 4.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 680515 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15N3O > 265 > 7-(p-N,N-Dimethylaminophenylazo)benzofuran > Benzenamine,4-(7-benzofuranylazo)-N,N-dimethyl- $$$$ 9037 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 M END > 9037 > October 2011 > DTP/NCI DIS export via PP > 3569-82-2 > Consistent with Molecular Formula > C19H12O6 > 336 $$$$ 13616 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 13616 > October 2011 > DTP/NCI DIS export via PP > 5431-62-9 > Consistent with Molecular Formula > C20H29N3O > 327 > 2-N-Cyclohexyl-1-N-(6-methoxyquinolin-8-yl)butane-1,2- diamine $$$$ 25457 CML DOM 09261310112D 27 31 0 0 0 0 0 0 0 0999 V2000 3.5416 -6.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -6.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -8.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -11.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 -8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -11.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8786 -8.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7603 -9.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -11.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1502 -11.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 21 23 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END > 25457 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H16N2O > 348 $$$$ 32673 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.3236 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 32673 > October 2011 > DTP/NCI DIS export via PP > 6321-09-1 > Consistent with Molecular Formula > C21H22N2O2 > 334 $$$$ 35582 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 3.6571 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1888 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 1.0152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -1.0317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -2.8572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -0.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -1.9418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 19 1 0 0 0 0 4 8 2 0 0 0 0 5 14 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 35582 > October 2011 > DTP/NCI DIS export via PP > 6270-36-6 > Consistent with Molecular Formula > C15H10N2S4 > 347 $$$$ 39984 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -7.5197 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 4.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 39984 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H12ClNO3 > 314 $$$$ 375105 CML DOM 09261310112D 22 26 0 0 0 0 0 0 0 0999 V2000 -0.4320 7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 6.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 5.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 6.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 4.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 3.6903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 5.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 4.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 7.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 3.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 6.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 5.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 8.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 4.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 6.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 7.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4202 8.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4202 5.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3019 7.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 375105 > October 2011 > DTP/NCI DIS export via PP > 82983-03-7 > Consistent with Molecular Formula > C19H15N3 > 285 $$$$ 403268 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 4.0134 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -3.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -3.3901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -8.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -8.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 -3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 403268 > October 2011 > DTP/NCI DIS export via PP > 56661-83-7 > Consistent with Molecular Formula > C11H7NO3S2 > 265 $$$$ 637827 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 5.3114 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 2.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5124 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9458 2.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2796 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1800 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 3.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 5.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 6.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 5.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 6.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 637827 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16O2 > 276 $$$$ 1014 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -11.4168 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 2 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1014 > October 2011 > DTP/NCI DIS export via PP > 5335-98-8 > Consistent with Molecular Formula > C22H19N3O > 341 > 7-[.ALPHA.-[(4-METHYL-2-PYRIDYL)AMINO]BENZYL]-8-QUINOLINOL $$$$ 11437 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -12.4413 -6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 11437 > October 2011 > DTP/NCI DIS export via PP > 15934-77-7 > Consistent with Molecular Formula > C17H16ClNO2 > 302 $$$$ 14142 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -10.9799 -10.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6809 -8.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 -5.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 -10.3188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -7.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -6.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -10.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 -7.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 -8.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 -9.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6809 -9.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9799 -7.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 -11.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 14142 > October 2011 > DTP/NCI DIS export via PP > 5429-45-8 > Consistent with Molecular Formula > C16H17N5O3 > 327 $$$$ 26113 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9914 -6.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 -6.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -4.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -7.3790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -4.2172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -7.5880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -4.5553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -2.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -1.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -2.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -2.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 26113 > October 2011 > DTP/NCI DIS export via PP > 61355-19-9 > Consistent with Molecular Formula > C14H8Cl4 > 318 $$$$ 32873 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 -10.8375 -3.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3886 -4.2375 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -8.6386 -2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 -5.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 32873 > October 2011 > DTP/NCI DIS export via PP > 6266-19-9 > Consistent with Molecular Formula > C9H12AsNO6 > 305 > ANTINEOPLASTIC-32873 $$$$ 36525 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -15.4063 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.4063 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1073 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8083 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8083 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1073 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3817 -4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -5.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1073 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.7054 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1073 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3817 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7054 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 36525 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H22N4O3 > 342 > 8-[(4-tert-butylphenoxy)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione $$$$ 40269 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8433 -4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -2.9265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -2.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4161 -3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8833 -3.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -5.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -6.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -6.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -7.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -7.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -8.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -6.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -6.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -8.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 -9.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0851 -8.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -9.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -5.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -4.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 40269 > October 2011 > DTP/NCI DIS export via PP > 6973-57-5 > Consistent with Molecular Formula > C22H18N2O > 326 $$$$ 378711 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 4.5000 3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 2.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 0.9254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 5.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 5.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6961 3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9952 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9952 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6961 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 3.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 5.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 378711 > October 2011 > DTP/NCI DIS export via PP > 86767-98-8 > Consistent with Molecular Formula > C14H17ClN2O2 > 281 $$$$ 408734 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.6006 4.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 6.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 2.3416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 3.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 3.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 4.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 5.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 7.1913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 2.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 5.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -3.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 -1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 408734 > October 2011 > DTP/NCI DIS export via PP > 2878-04-8 > Consistent with Molecular Formula > C11H11N7O2 > 273 $$$$ 638636 CML DOM 09261310112D 10 8 0 0 0 0 0 0 0 0999 V2000 -1.1083 -6.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -7.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -8.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -6.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -4.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -4.1696 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1083 -4.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -7.1697 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M CHG 2 6 1 10 -1 M END > 638636 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H16NO.I > 257 $$$$ 3753 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 6.8152 6.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 9.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1143 8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1143 6.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 5.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 5.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 6.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 6.8380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 8.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 7.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 6.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5408 6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4225 7.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5408 8.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 10.5880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 3753 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16N2O3S > 304 > 4-amino-6,7-dihydro-5H -cyclopenta[b]pyridin-2-yl-4-methylbenzenesulfonate $$$$ 12262 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.5736 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 12262 > October 2011 > DTP/NCI DIS export via PP > 5424-71-5 > Consistent with Molecular Formula > C18H22N2O3 > 314 $$$$ 14506 CML DOM 09261310112D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.4319 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 -0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -3.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -3.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 2.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9596 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2586 2.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5577 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 2.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 1.4316 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9106 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4106 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1606 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6606 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9001 -0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 14506 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H33O4P > 332 $$$$ 26349 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -9.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -7.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 26349 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H22O4 > 302 $$$$ 33353 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -13.7404 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 33353 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16ClN3O > 338 $$$$ 36693 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -9.7721 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7721 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0711 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 6.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6631 6.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4372 1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0848 7.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5848 7.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 8.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 6 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 6 0 0 0 4 5 1 0 0 0 0 4 16 1 1 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 25 17 1 6 0 0 0 21 18 1 6 0 0 0 22 19 1 6 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > 36693 > October 2011 > DTP/NCI DIS export via PP > 465-92-9 > Consistent with Molecular Formula > C20H28O4 > 332 > MARRUBIN > Marrubin > Marrubiin > 2H-Naphtho[1,8-bc]furan-2-one, 6-[2-(3-furanyl)ethyl]decahydro-6-hydroxy-2a,5a,7-trimethyl-, [2aS-(2a.alpha.,5a.beta.,6.alpha.,7.alpha.,8a.alpha.,8b.alpha.)]- > 8.beta.H-Labda-13(16),14-dien-19-oic acid, 15,16-epoxy-6.beta.,9-dihydroxy-, .gamma.-lactone $$$$ 41098 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 5 20 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 41098 > October 2011 > DTP/NCI DIS export via PP > 6307-22-8 > Consistent with Molecular Formula > C18H14ClNO2 > 312 $$$$ 379468 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6005 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 6.8702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 1.6740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 6.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 9.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 4.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 5.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 M END > 379468 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H11Cl2N3O > 296 $$$$ 408860 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 5.0053 1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -0.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 3.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 1.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -2.6695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 -2.6695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9025 -3.4195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6034 -1.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 408860 > October 2011 > DTP/NCI DIS export via PP > 19336-84-6 > Consistent with Molecular Formula > C14H10N2O5 > 286 $$$$ 641396 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 -8.2574 3.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7491 3.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5289 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0207 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6308 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 -0.7381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1108 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3592 4.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8510 4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 641396 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H13NO3 > 291 > 1H-Benzo[a]carbazole-1,4(11H)-dione, 8-methoxy-11- methyl- $$$$ 5476 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 3.5221 4.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 7.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 18 2 1 1 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 M END > 5476 > October 2011 > DTP/NCI DIS export via PP > 5455-90-3 > Consistent with Molecular Formula > C18H26N2O2S > 334 $$$$ 12544 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -8.8188 7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2697 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 2.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 M END > 12544 > October 2011 > DTP/NCI DIS export via PP > 5409-91-6 > Consistent with Molecular Formula > C15H10ClNO3S > 320 $$$$ 17128 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -6.7182 -12.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -9.4326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -6.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 -8.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -4.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -5.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -5.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -5.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -6.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -7.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -7.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 -8.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -8.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 -9.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 -8.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1780 -9.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -9.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -10.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 -11.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 -10.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -11.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 -7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 -6.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -4.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -3.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 12 2 1 6 0 0 0 13 3 1 1 0 0 0 11 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 1 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 17128 > October 2011 > DTP/NCI DIS export via PP > 339-02-6 > Consistent with Molecular Formula > C21H29FO3 > 348 $$$$ 26980 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 0.0214 10.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 7.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 10.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 8.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 9.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 10.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 9.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 11.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 11.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 12.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 6.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 6.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 5.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 4.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6534 10.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 7.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8743 7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 12.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 8.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 10.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 7.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 1 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 1 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 M END > 26980 > October 2011 > DTP/NCI DIS export via PP > 50-07-7 > Consistent with Molecular Formula > C15H18N4O5 > 334 > Mitomycin > Mitomycin C > Mutamycin > 7-Amino-9.alpha.-methoxymitosane > Ametycine > Mitomycinum > MMC > Mit-C > Mito-C > Ametycin > Mitocin-C > Mytomycin > NCI-C04706 > MITOMYCIN > WLN: T D3 B556 BN EM JV MVTTT&J GO1 H1OVZ KZ L1 > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b- hexahydro-8a-methoxy-5-methyl-, [1aR-(1a.alpha.,8.beta.,8a.alpha.,8b.alpha.)]- > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a- methoxy-5-methyl-, carbamate (ester) > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a- methoxy-5-methyl-, carbamate (ester) $$$$ 33478 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 33478 > October 2011 > DTP/NCI DIS export via PP > 6275-63-4 > Consistent with Molecular Formula > C19H24N2O3 > 328 $$$$ 36758 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -6.7500 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 7 1 20 -1 M END > 36758 > October 2011 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - Could not find formula fragment for C15H16N3S+ in C15H15N3S.ClH > C15H15N3S.ClH > 306 $$$$ 43088 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 4.2721 8.8995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 14.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9731 15.6495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5712 15.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 43088 > October 2011 > DTP/NCI DIS export via PP > 6317-77-7 > Consistent with Molecular Formula > C19H13NO3S > 335 $$$$ 379536 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 0.7500 5.9462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.2452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > 379536 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H9ClF3N3O2 > 296 $$$$ 522131 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 6.2207 -0.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 522131 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H10Cl2N2O2 > 297 $$$$ 643029 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 11.3163 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 643029 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H20O2 > 280 > p-Phenoxybenzylidenepinacolone $$$$ 6101 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 6101 > October 2011 > DTP/NCI DIS export via PP > 84-61-7 > Consistent with Molecular Formula > C20H26O4 > 330 > HF 191 > KP 201 > Unimoll 66 > Ergoplast FDC > Dicyclohexyl phthalate > 1,2-Benzenedicarboxylic acid, dicyclohexyl ester > Phthalic acid, dicyclohexyl ester $$$$ 12628 CML DOM 09261310112D 18 18 0 0 0 0 0 0 0 0999 V2000 -9.7125 -6.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2636 -7.1370 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -7.5136 -5.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8754 -8.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 11 1 12 -1 M END > 12628 > October 2011 > DTP/NCI DIS export via PP > 5410-42-4 > Consistent with Molecular Formula > C8H8AsNO8 > 321 > ANTINEOPLASTIC-12628 $$$$ 18883 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 9.0252 -5.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 -8.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9223 -2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6233 -3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2214 -3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2214 -5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6233 -5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9224 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3243 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9224 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3243 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6233 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -1.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 -3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 M END > 18883 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H24N2S > 349 $$$$ 27305 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -11.7549 2.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4559 5.1707 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4559 0.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4559 -0.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7303 3.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1484 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 -0.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7303 0.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4559 3.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1568 2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1569 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7549 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 -5.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7302 -4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -2.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 13 2 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > 27305 > October 2011 > DTP/NCI DIS export via PP > 5856-48-4 > Consistent with Molecular Formula > C13H16N4O4S > 324 $$$$ 33570 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 4.1010 6.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 4.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5961 6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5961 8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2971 6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9981 6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2971 9.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9981 8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 6.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 9.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 9.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 10.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 8.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 6.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 33570 > October 2011 > DTP/NCI DIS export via PP > 6275-21-4 > Consistent with Molecular Formula > C21H23NO2 > 321 $$$$ 36923 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -5.6908 -2.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 -2.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 2.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 2.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -1.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -4.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 3.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 3.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 13 3 1 6 0 0 0 14 4 1 1 0 0 0 12 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 1 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 1 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 1 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 M END > 36923 > October 2011 > DTP/NCI DIS export via PP > 14124-60-8 > Consistent with Molecular Formula > C20H31NO2 > 317 $$$$ 43271 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 13.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 3 13 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 17 18 3 0 0 0 0 M END > 43271 > October 2011 > DTP/NCI DIS export via PP > 6303-42-0 > Consistent with Molecular Formula > C12H10BrN5 > 304 $$$$ 379651 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 3.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 5.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0535 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9351 3.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9351 5.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3617 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3617 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 379651 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H11N3O2 > 277 $$$$ 524615 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 524615 > October 2011 > DTP/NCI DIS export via PP > 21395-09-5 > Consistent with Molecular Formula > C16H22O4 > 278 $$$$ 645330 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 1.1999 4.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 4.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 4.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 3.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 4.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 0.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2082 1.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 3.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6999 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4797 4.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 6.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8696 5.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9715 4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5816 3.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3101 0.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 645330 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H13NO2 > 275 > 11H-Benzo[a]carbazole-1,4-dione, 7,11-dimethyl- $$$$ 6268 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -12.4413 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 6268 > October 2011 > DTP/NCI DIS export via PP > 3789-74-0 > Consistent with Molecular Formula > C18H14N4O2 > 318 $$$$ 12650 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -9.2826 -1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -6.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -7.9431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -7.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -10.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -10.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -10.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 -4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 -3.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 -6.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7510 -4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7510 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8944 -2.9556 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -7.3944 -2.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9550 -4.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -10.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 12650 > October 2011 > DTP/NCI DIS export via PP > 5425-66-1 > Consistent with Molecular Formula > C12H11AsN2O4 > 322 > ANTINEOPLASTIC-12650 $$$$ 24032 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 24032 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H18N2 > 310 $$$$ 28080 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 0.2859 -7.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -4.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -4.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -6.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -6.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -7.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -7.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 -6.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 -7.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -8.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -8.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 -8.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -9.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 -9.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -10.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -11.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -3.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -2.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -2.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -6.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 28080 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H20O4 > 312 $$$$ 33738 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 9.7643 -2.0977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2434 0.8568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 -2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 33738 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H12Cl2N2O3 > 339 $$$$ 37168 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -8.1495 7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 8.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 8.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 3.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 6.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 2.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -0.3750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1495 -0.3750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3995 -1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 20 1 0 0 0 0 12 16 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 37168 > October 2011 > DTP/NCI DIS export via PP > 135-65-9 > Consistent with Molecular Formula > C17H12N2O4 > 308 > Celcot RM > Azotol NMA > Diathol BS > Azotol MNA > C.I. 37515 > Brenthol MN > Naftolo MBS > Naphtazol B > Azoground BS > Naphtoelan BS > Dragonthol BS > Naphtol AS-BS > Naphthanil BS > Naphthoide BS > Ultrazol IV-BS > Amarthol AS-BS > Azonaphtol MNA > Kambothol ASBS > Naphthol AS-BS > Solunaptol MNL > Tulathol AS-BS > Irganaphthol RM > Acna Naphthol M > Cibanaphthol RM > Naphtanilide BS > Daito Grounder BS > Hiltonaphthol AS-BS > Anthonaphthol AS-BS > Acco Naphthol AS-BS > Naphtol AS-BS Supra > Naptanilide BS Supra > Naphthol AS-BS Supra > Mitsui Naphthozol BS > Amanil Naphthol AS-BS > Naphthol AS-BS Dispersible > Azoic Coupling Component 17 > C.I. Azoic Coupling Component 17 > 2-Naphthalenecarboxamide, 3-hydroxy-N-(3-nitrophenyl)- > 2-Naphthanilide, 3-hydroxy-3'-nitro- $$$$ 43506 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 5.1226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 -1.0245 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -2.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 -7.5197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4707 -3.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9216 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9216 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8187 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 43506 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H20ClN2O2P > 315 $$$$ 380279 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 8.0238 5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4504 5.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 4.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 5.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6639 2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0238 3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 3.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 5.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 4.3452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4504 3.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6639 1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 3.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9722 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 2.7135 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 3.3236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2771 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 10 2 0 0 0 0 3 12 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 14 1 0 0 0 0 9 20 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 380279 > October 2011 > DTP/NCI DIS export via PP > 53052-56-5 > Consistent with Molecular Formula > C9H9N7O3S > 295 $$$$ 525721 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 -2.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 -4.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 -5.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6507 -4.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 4 8 2 0 0 0 0 5 14 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 525721 > October 2011 > DTP/NCI DIS export via PP > 362-03-8 > Consistent with Molecular Formula > C15H13NO2S > 271 > 10H-Phenothiazine-10-propanoic acid > Phenothiazine-10-propionic acid $$$$ 653004 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.8653 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5663 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5663 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8653 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1644 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4634 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1643 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4634 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -2.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -2.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4096 -3.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 -5.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 -5.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 -4.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 653004 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H25NO3 > 291 > Cyclohexanol, 1-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquino linyl)- $$$$ 7436 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 1.1985 9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 10.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 8.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 11.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 10.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 6.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 7.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 6.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 12.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 12.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 12.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 14.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 7436 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H20N2O2S > 304 $$$$ 13156 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 7.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 7.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 8.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 9.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 9.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 11.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 M END > 13156 > October 2011 > DTP/NCI DIS export via PP > 5433-92-1 > Consistent with Molecular Formula > C15H14N4O2S > 314 > 4-Amino-N-(3-methylquinoxalin-2-yl)benzenesulfonamide $$$$ 24951 CML DOM 09261310112D 31 37 0 0 0 0 0 0 0 0999 V2000 6.2489 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 3.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 3.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7181 1.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 7.8174 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8885 9.2674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8498 5.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3734 2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 4.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 7.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1593 8.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 5.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3638 4.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 7.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 5.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 6.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 5.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4954 6.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1886 5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 5.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 5.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 3.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4587 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3602 3.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3999 1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 2 31 1 0 0 0 0 20 3 1 1 0 0 0 28 4 1 6 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 26 7 1 6 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 19 9 1 6 0 0 0 16 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 17 15 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 5 1 6 -1 M END > 24951 > October 2011 > DTP/NCI DIS export via PP > 7248-28-4 > Consistent with Molecular Formula > C21H22N2O3 > 350 > Genostrychnine > N-Oxystrychnine > Strychnine N-oxide > Strychnine, N-oxide > Strychnine N6-oxide > STRYCHNINE, N-OXIDE > Strychnine, Nb-oxide > ALKALOIDS, SOLID, N.O.S. > Strychnidin-10-one, 19-oxide > Strychnine, 19-oxide $$$$ 30205 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 30205 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H18N2O > 314 $$$$ 34219 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 8.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 6.1860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7275 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 34219 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H21ClO4 > 313 $$$$ 37187 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.6226 -1.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 37187 > October 2011 > DTP/NCI DIS export via PP > 135-63-7 > Consistent with Molecular Formula > C18H14ClNO2 > 312 > C.I. 37526 > Naphtazol C > Naphtol AS-KB > Naphthol AS-KB > Naphthanilid KB > Naphtanilide KB > Acco Naf-Sol AS-KB > Acco Naphthol AS-KB > Hiltonaphthol AS-KB > Amanil Naphthol AS-KB > C.I. Azoic Coupling Component 21 > 2-Naphthalenecarboxamide, N-(5-chloro-2-methylphenyl)-3-hydroxy- > 2-Naphtho-o-toluidide, 5'-chloro-3-hydroxy- $$$$ 43998 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.8211 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.7183 -10.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.4192 -12.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 21 1 22 -1 M END > 43998 > October 2011 > DTP/NCI DIS export via PP > 6311-06-4 > Consistent with Molecular Formula > C18H14N4O2 > 318 $$$$ 400770 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 5.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 11 2 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 M END > 400770 > October 2011 > DTP/NCI DIS export via PP > 5623-46-1 > Consistent with Molecular Formula > C19H14O2 > 274 $$$$ 636718 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 M END > 636718 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16O2 > 264 $$$$ 661221 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 1.4713 3.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 3.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 2.8233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 4.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8694 4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 5.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 6.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 6.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7511 2.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1409 1.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8529 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9713 5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5814 7.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 661221 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H13NO2 > 275 > 1H-Benzo(a)carbazole-1,4-dione, 8,11-dimethyl- $$$$ 7578 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 -3.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -3.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -6.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -7.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 7578 > October 2011 > DTP/NCI DIS export via PP > 81-79-8 > Consistent with Molecular Formula > C21H13NO4 > 343 > Red Violet 2RN Acid Anthraquinone > 1-Anilino-9,10-dihydro-9,10-dioxo-2-anthroic acid > 2-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-1-(phenylamino)- > 2-Anthroic acid, 1-anilino-9,10-dihydro-9,10-dioxo- $$$$ 13176 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 8.8416 3.9119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3626 6.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5116 5.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9530 6.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6926 4.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2512 4.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0197 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3188 -1.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -1.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0197 -2.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 2.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7302 1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > 13176 > October 2011 > DTP/NCI DIS export via PP > 5424-11-3 > Consistent with Molecular Formula > C22H26N2 > 318 $$$$ 25435 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 4.1791 4.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 2.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 8.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 6.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 8.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 7.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 6.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 6.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1074 4.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 6.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5846 4.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 5.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 4.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 4.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 2.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 2.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 3.5149 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 3.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 25435 > October 2011 > DTP/NCI DIS export via PP > 3049-24-9 > Consistent with Molecular Formula > C18H15O3P > 310 $$$$ 30260 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -12.1976 5.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9476 3.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1976 2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6976 2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9476 3.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6976 5.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6939 1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3236 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4803 3.4673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4476 3.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1976 5.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6976 5.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 30260 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H15N3O3S2 > 349 > 4-Amino-N-(5-ethoxy-1,3-benzothiazol-2-yl)benzenesulfonamide $$$$ 35545 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 0.0744 0.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 1.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 1.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -1.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 1 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 15 1 1 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 35545 > October 2011 > DTP/NCI DIS export via PP > 847-86-9 > Consistent with Molecular Formula > C18H23NO3 > 301 > Dihydrothebainone > THEBAINONE, DIHYDRO- > Thebainone, dihydro- > (-)-Dihydrothebainone > Thebainone, dihydro-* > Morphinan-6-one, 4-hydroxy-3-methoxy-17-methyl- $$$$ 38090 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7967 -2.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -3.9604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 -5.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -5.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 -7.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -8.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -8.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 -7.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4487 -8.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -9.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -9.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4487 -9.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 -10.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 -10.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -5.2151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -3.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -6.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 -6.5424 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3860 -7.5461 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1553 -7.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 6 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 18 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 38090 > October 2011 > DTP/NCI DIS export via PP > 6339-64-6 > Consistent with Molecular Formula > C14H11N3O5S > 333 $$$$ 44584 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 0.6950 -4.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -6.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.9955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -5.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -8.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -3.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -6.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -5.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -0.8585 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9340 -1.0673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8867 0.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 -9.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0044 -9.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4680 -11.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 3 8 1 0 0 0 0 4 15 2 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > 44584 > October 2011 > DTP/NCI DIS export via PP > 91495-43-1 > Consistent with Molecular Formula > C12H14N8O2S > 334 $$$$ 44750 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.7221 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -5.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6905 -5.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -7.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4770 -7.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6942 -6.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9442 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0023 -3.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3202 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3622 -8.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -8.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -3.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 20 2 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 9 16 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 44750 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H8N2O6 > 312 $$$$ 50648 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 50648 > October 2011 > DTP/NCI DIS export via PP > 71835-65-9 > Consistent with Molecular Formula > C17H12N2O4 > 308 $$$$ 60183 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -9.3743 -1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -1.6881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 2.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 3.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4884 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9477 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4842 -3.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 -3.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3659 -4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8576 -4.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 -5.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4678 -2.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 -4.3282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -1.2246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -2.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -0.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 4.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > 60183 > October 2011 > DTP/NCI DIS export via PP > 6940-73-4 > Consistent with Molecular Formula > C14H18N2O4S > 310 $$$$ 65689 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 65689 > October 2011 > DTP/NCI DIS export via PP > 476-70-0 > Consistent with Molecular Formula > C19H21NO4 > 327 > Boldin > BOLDINE > Boldine > Uniboldina > (S)-Boldine > (+)-(S)-Boldine > 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)- > 6a.alpha.-Aporphine-2,9-diol, 1,10-dimethoxy- $$$$ 73254 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -7.4874 -6.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 -7.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3727 -5.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5295 -3.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0736 -6.1221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3855 -7.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -8.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -5.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -4.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -6.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -5.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -4.2918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6148 -9.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8648 -8.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3648 -8.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6148 -9.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3648 -11.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8648 -11.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1148 -9.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9546 -6.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9583 -7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4255 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8891 -5.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8854 -4.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4181 -4.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 -3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 73254 > October 2011 > DTP/NCI DIS export via PP > 53-89-4 > Consistent with Molecular Formula > C22H25N3O > 347 > PPBP > Telon > KB 95 > Reubenil > Reublonil > Benzometan > Benzpiperylon > Benzpiperylone > Benzpiperilone > 3H-Pyrazol-3-one, 1,2-dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-4-(phenylmethyl)- > 3-Pyrazolin-5-one, 4-benzyl-1-(1-methyl-4-piperidyl)-3-phenyl- $$$$ 86467 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.7705 -13.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -8.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -6.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -7.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -2.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -4.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -5.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -6.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 -5.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -6.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -7.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -7.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -9.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -9.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -10.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 -8.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -10.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -11.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -10.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -11.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -12.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -10.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6358 -12.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -13.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 13 2 1 6 0 0 0 14 3 1 1 0 0 0 12 4 1 6 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 1 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > 86467 > October 2011 > DTP/NCI DIS export via PP > 1428-66-6 > Consistent with Molecular Formula > C20H24O4 > 328 $$$$ 92892 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8235 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -13.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 92892 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12AsNO5 > 337 > ANTINEOPLASTIC-92892 $$$$ 99657 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -5.7262 -1.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 0.6079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 2.8747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.6249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 1.1241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 2.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -1.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 -0.0581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -0.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 -0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7655 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -3.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 21 22 1 0 0 0 0 M END > 99657 > October 2011 > DTP/NCI DIS export via PP > 6559-86-0 > Consistent with Molecular Formula > C13H19N5OS2 > 325 > Theophylline, 8-[(2-pyrrolidinoethyl)thio]-6-thio- > 6-Thio-[8-(.beta.-N-pyrrolidinoethyl)thio]theophylline > Uric acid, 1,3-dimethyl-8-[(2-pyrrolidinoethyl)thio]-6-thio- > Theophylline, 8-[[2-(1-pyrrolidinyl)ethyl]thio]-6-thio- $$$$ 636734 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 636734 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13NO3 > 279 $$$$ 680516 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.3235 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 680516 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18N4 > 290 $$$$ 45527 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0491 -5.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -9.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -6.5490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -6.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -8.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 M END > 45527 > October 2011 > DTP/NCI DIS export via PP > 6300-10-3 > Consistent with Molecular Formula > C14H16N4O2S > 304 $$$$ 50651 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 3.7383 5.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 4.0629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7217 -3.1506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1236 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4226 -0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8245 -0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4226 -2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8246 -2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1236 -3.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5255 4.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5255 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8245 2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5255 -0.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 50651 > October 2011 > DTP/NCI DIS export via PP > 132-61-6 > Consistent with Molecular Formula > C19H13ClN2O2 > 337 > C.I. 37600 > Naphtol AS-LB > Naphtoelan LB > Naphthoide LB > Naphthol AS-LB > Tulathol AS LB > Solunaptol BTL > Amarthol AS LB > Naphtanilide LB > Naphtol AS-LBLL > Amanil Naphthol AS-LB > C.I. Azoic Coupling Component 15 > 2-Hydroxycarbazole-3-carboxylic acidp-chloroanilide > 9H-Carbazole-3-carboxamide, N-(4-chlorophenyl)-2-hydroxy- > Carbazole-3-carboxanilide, 4'-chloro-2-hydroxy- $$$$ 60423 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -12.9195 -0.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7009 -4.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8500 -3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2914 -4.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0309 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5895 -2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1800 -1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9614 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3709 -6.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8123 -7.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 60423 > October 2011 > DTP/NCI DIS export via PP > 6940-93-8 > Consistent with Molecular Formula > C16H17ClN2O3 > 321 $$$$ 66695 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 7.2452 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 22 23 1 0 0 0 0 M END > 66695 > October 2011 > DTP/NCI DIS export via PP > 6964-59-6 > Consistent with Molecular Formula > C12H10BrN3O4 > 340 $$$$ 76988 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.8211 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 17 21 1 0 0 0 0 M END > 76988 > October 2011 > DTP/NCI DIS export via PP > 577-26-4 > Consistent with Molecular Formula > C15H10O7 > 302 $$$$ 87010 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 M END > 87010 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H16ClN3O > 302 $$$$ 93033 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 5.5711 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 13.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 14.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 15.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 93033 > October 2011 > DTP/NCI DIS export via PP > 4116-42-1 > Consistent with Molecular Formula > C13H11N3O6 > 305 $$$$ 99660 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -9.7300 -7.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7300 -9.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4309 -10.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1319 -9.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1319 -7.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4309 -7.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -9.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -8.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4309 -5.7337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.0290 -10.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -8.7337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -7.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -7.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -6.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -4.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -4.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -7.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4309 -11.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0290 -7.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -4.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 M END > 99660 > October 2011 > DTP/NCI DIS export via PP > 6559-89-3 > Consistent with Molecular Formula > C14H21N5OS2 > 339 > 8-[(1-Ethylpiperidin-3-yl)sulfanyl]-1,3-dimethyl-6-thioxo-1,3,6,7-tetrahydro-2H-purin-2-one $$$$ 30622 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 1.4224 -2.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -8.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -7.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -5.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -7.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -10.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -5.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3065 -4.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -8.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -9.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -8.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -9.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -10.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -10.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 -1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 20 2 1 6 0 0 0 3 14 2 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 15 2 0 0 0 0 18 6 1 6 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 2 0 0 0 0 11 13 1 0 0 0 0 11 26 1 1 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 M END > 30622 > October 2011 > DTP/NCI DIS export via PP > 480-81-9 > Consistent with Molecular Formula > C18H23NO5 > 333 > Jacodine > NSC 30622 > Seneciphyllin > SENECIPHYLLINE > Pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-methyl-5-methylene(1,6)dioxacyclododecino[2,3,4-gh]- > Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy- > Seneciphylline $$$$ 3064 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -7.5197 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 2 11 1 0 0 0 0 3 15 2 0 0 0 0 3 14 1 0 0 0 0 4 17 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 3064 > October 2011 > DTP/NCI DIS export via PP > 6266-58-6 > Consistent with Molecular Formula > C16H16N4O4 > 328 > X 14 > U 2112 > NSC 3064 > 6,7-Dimethyl-9-(2-acetoxyethyl)isoalloxazine > 7,8-Dimethyl-10-(2-acetoxyethyl)isoalloxazine > 10-(2-Acetoxyethyl)-7,8-dimethylisoalloxazine > 7,8-Dimethyl-10-(2'-acetoxyethyl)isoalloxazine > Isoalloxazine, 10-(2-hydroxyethyl)-7,8-dimethyl-, acetate > WLN: T C666 BN DNVMV INJ B2OV1 L1 M1 > Benzo[g]pteridine-2,4(1H,3H)-dione, 10-[2-(acetyloxy)ethyl]-7,8-dimethyl- > Isoalloxazine, 10-(2-hydroxyethyl)-7,8-dimethyl-, acetate (ester) $$$$ 45545 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 3.0675 -2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 3.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 3.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -3.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 -4.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -3.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 6.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 5.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 7.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 8.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 6.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 7.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 0.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 9.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 10.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 10.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 45545 > October 2011 > DTP/NCI DIS export via PP > 6300-17-0 > Consistent with Molecular Formula > C16H12N4O3 > 308 $$$$ 50690 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 50690 > October 2011 > DTP/NCI DIS export via PP > 4711-68-6 > Consistent with Molecular Formula > C19H17NO3 > 307 > C.I. 37559 > Naphthol AS-VL > Cibanaphthol RPH > Azoic coupling component 46 > C.I. Azoic Coupling Component 30 > C.I. Azoic Coupling Component 46 > 3-Hydroxy-2-naphtho-p-phenetidide > 2-Naphthalenecarboxamide, N-(4-ethoxyphenyl)-3-hydroxy- > 2-Naphtho-p-phenetidide, 3-hydroxy- $$$$ 60659 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -5.9462 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 60659 > October 2011 > DTP/NCI DIS export via PP > 6627-38-9 > Consistent with Molecular Formula > C20H16N4 > 312 $$$$ 68116 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3481 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 3.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 4.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 4.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 6.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 6.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 7.9786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9318 5.5272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 5.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 68116 > October 2011 > DTP/NCI DIS export via PP > 88584-09-2 > Consistent with Molecular Formula > C11H21Cl2N2O2P > 315 $$$$ 79486 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -12.7301 -3.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2666 -4.8992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5409 -4.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8400 -5.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2419 -5.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2419 -6.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8400 -6.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5409 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2666 -7.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6400 -6.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1482 -6.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2501 -7.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3684 -8.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8767 -8.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5409 -3.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5409 -9.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6438 -6.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -6.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -7.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -6.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -5.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -4.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6438 -5.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 79486 > October 2011 > DTP/NCI DIS export via PP > 65266-47-9 > Consistent with Molecular Formula > C21H28N2O2 > 340 $$$$ 87084 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -8.6562 2.2380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6562 -0.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3818 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0828 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6809 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0828 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6809 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3818 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 87084 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H17NO4S > 331 $$$$ 95204 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.5201 -5.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -6.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -11.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -9.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -8.4008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -7.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 -7.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 -9.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -9.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -6.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -6.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -6.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -5.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -5.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -7.6508 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -8.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -10.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -11.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -11.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 95204 > October 2011 > DTP/NCI DIS export via PP > 13259-52-4 > Consistent with Molecular Formula > C10H19N4O3PS > 306 $$$$ 637359 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 3 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 3 0 0 0 0 M END > 637359 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H10N2O > 258 $$$$ 689002 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 7 17 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 689002 > October 2011 > DTP/NCI DIS export via PP > 51762-93-7 > Consistent with Molecular Formula > C14H9NO4S > 287 > 9-Oxo-9H-thioxanthene-3-carboxamide10,10-dioxide $$$$ 19123 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.0245 -0.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 10 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 19123 > October 2011 > DTP/NCI DIS export via PP > 5444-57-5 > Consistent with Molecular Formula > C12H9ClN6O2 > 305 $$$$ 46213 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 2.0491 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -11.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 46213 > October 2011 > DTP/NCI DIS export via PP > 6341-38-4 > Consistent with Molecular Formula > C19H24N2O2 > 312 $$$$ 51683 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 M END > 51683 > October 2011 > DTP/NCI DIS export via PP > 6943-27-7 > Consistent with Molecular Formula > C17H18ClN3O > 316 > N-(4-Chlorophenyl)-6-methoxy-3,4-dihydroquinoline-1(2H)-carboximidamide $$$$ 61642 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 7.2452 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 10 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 M END > 61642 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16N8 > 344 $$$$ 69359 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -5.2500 -4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6681 -7.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -5.7449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -3.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8573 -6.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -6.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -4.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 -5.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -4.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -6.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -6.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7418 -2.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 69359 > October 2011 > DTP/NCI DIS export via PP > 3532-43-2 > Consistent with Molecular Formula > C19H14N2O2 > 302 $$$$ 79559 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -13.6368 -5.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6213 -7.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6212 -8.7121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3910 -4.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9078 -3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8082 -4.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9203 -6.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1410 -5.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1597 -7.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5930 -6.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -8.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3222 -9.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -9.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -10.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3222 -10.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -11.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9260 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4302 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7794 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5852 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0894 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2360 -2.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 -11.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 79559 > October 2011 > DTP/NCI DIS export via PP > 535-03-5 > Consistent with Molecular Formula > C18H16N2O3 > 308 $$$$ 87136 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 87136 > October 2011 > DTP/NCI DIS export via PP > 66307-43-5 > Consistent with Molecular Formula > C19H24N2O2 > 312 > .alpha.-Phenoxymethyl-4-phenyl-1-piperazineethanol > 1-Piperazineethanol, .alpha.-phenoxymethyl-4-phenyl- > 1-Piperazineethanol, .alpha.-(phenoxymethyl)-4-phenyl- $$$$ 95916 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 0.7500 4.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.6961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 8.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.4461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 7.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 8.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.7326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.2054 2.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9554 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 95916 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H17N5O4 > 343 $$$$ 16722 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 5.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > 16722 > October 2011 > DTP/NCI DIS export via PP > 5463-22-9 > Consistent with Molecular Formula > C16H14O6 > 302 > Vanillil $$$$ 11307 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 16 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 11307 > October 2011 > DTP/NCI DIS export via PP > 5415-84-9 > Consistent with Molecular Formula > C16H18N4O3 > 314 $$$$ 25673 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -8.7703 -8.9296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -4.4296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -5.9296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -3.6796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -4.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -6.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -4.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -6.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -8.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -8.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 -8.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4713 -6.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 -6.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4713 -8.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -8.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 -11.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -11.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -11.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 3 16 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 25673 > October 2011 > DTP/NCI DIS export via PP > 6332-48-5 > Consistent with Molecular Formula > C17H12Cl2N2O2 > 347 $$$$ 46492 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 2.0491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 46492 > October 2011 > DTP/NCI DIS export via PP > 6343-35-7 > Consistent with Molecular Formula > C17H19N3O3 > 313 $$$$ 53874 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 1.0863 10.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 11.4752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 12.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 5.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 6.8012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 13.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 12.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 7.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 6.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 11.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 10.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 5.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 7.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 6.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9810 7.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 5.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 9.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 9.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 11.3012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9810 9.0512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 53874 > October 2011 > DTP/NCI DIS export via PP > 6625-03-2 > Consistent with Molecular Formula > C8H11Cl2NO3.C4H9NO > 327 $$$$ 62375 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 62375 > October 2011 > DTP/NCI DIS export via PP > 6972-90-3 > Consistent with Molecular Formula > C16H30N4O2 > 310 $$$$ 70413 CML DOM 09261310112D 24 28 0 0 0 0 0 0 0 0999 V2000 -0.5055 -1.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 1.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -1.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 1.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 1.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 1 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 1 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 15 1 1 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 70413 > October 2011 > DTP/NCI DIS export via PP > 465-65-6 > Consistent with Molecular Formula > C19H21NO4 > 327 > Narcon > Narcan > Nalone > Naloxone > l-Naloxone > EN 1530 base > (-)-Naloxone > n-Allylnoroxymorphone > Normorphinone, N-allyl-dihydro-14-hydroxy- > Morphinan-6-one, 4,5.alpha.-epoxy-3,14-dihydroxy-17-(2-propenyl)- > 4aH-8,9c-Iminoethanophenanthro[4,5-bcd]furan-5(6H)-one, N-allyl-7,7a,8,9-tetrahydro-3,7a-dihydroxy- > Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-(2-propenyl)-, (5.alpha.)- > Morphinan-6-one, 17-allyl-4,5.alpha.-epoxy-3,14-dihydroxy- $$$$ 81493 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 6.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 17 2 0 0 0 0 7 11 1 0 0 0 0 8 16 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 81493 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H13N5O2S > 303 $$$$ 87838 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 6.8702 1.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -0.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -4.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -5.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -4.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 M END > 87838 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H22N2O2 > 346 $$$$ 96541 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -3.5221 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 3 0 0 0 0 23 24 2 0 0 0 0 M END > 96541 > October 2011 > DTP/NCI DIS export via PP > 26455-95-8 > Consistent with Molecular Formula > C21H14N2O > 310 > 1-Benzoyl-1,2-dihydrobenzo[f]quinaldonitrile > Benzo[f]quinoline-3-carbonitrile, 4-benzoyl-3,4-dihydro- > Benzo[f]quinoline-3-carbonitrile, 4-benzoyl-3,4-dihydro- $$$$ 26112 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 6.3881 0.9381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 0.9381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3966 -2.1656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -2.1656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -2.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -6.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -4.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -7.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -6.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -4.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -7.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 26112 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H8Cl4 > 306 $$$$ 22070 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 0.9192 4.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 6.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 6.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 5.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 6.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 8.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 6.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 9.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 6.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 8.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 8.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 5.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 4.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 6.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 9.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 9.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 6.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 3.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 10.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 11.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 11.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 3 4 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 22070 > October 2011 > DTP/NCI DIS export via PP > 28272-18-6 > Consistent with Molecular Formula > C17H22O5 > 306 > Chrysanthin > PYRETHROSIN > Pyrethrosin > Germacra-4,11(13)-dien-12-oic acid, 1.beta.,10-epoxy-6.alpha.,8.alpha.-dihydroxy-, 12,8-lactone, acetate, (E)- > Oxireno[8,9]cyclodeca[1,2-b]furan-8(2H)-one, 6-(acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methylene-, [1aR-(1aR*,4E,6R*,6aR*,9aS*,10aR*)]- > Germacra-4,11(13)-dien-12-oic acid, 1.alpha.,10.alpha.-epoxy-6,8.beta.-dihydroxy-, 12,8-lactone, acetate $$$$ 33575 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 3.8065 -5.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 -6.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -3.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -5.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 -3.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9713 -6.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -5.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1674 -6.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5694 -6.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2703 -5.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1675 -7.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5694 -7.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9713 -7.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 -4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -8.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2703 -8.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 -2.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -1.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 -2.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 5 26 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 33575 > October 2011 > DTP/NCI DIS export via PP > 65406-87-3 > Consistent with Molecular Formula > C23H23NO2 > 345 $$$$ 48388 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9552 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1515 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1515 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4506 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8525 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -5.0876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -2.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -5.3740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4634 -0.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4506 -4.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5653 -2.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8525 -4.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -3.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 -0.8740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 -2.3740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -6.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 48388 > October 2011 > DTP/NCI DIS export via PP > 91368-20-6 > Consistent with Molecular Formula > C12H10N8S2 > 330 > SRI 1370 > Purine-6(1H)-thione, 1-[2-(purin-6-ylthio)ethyl]- > Purine-6(1H)-thione, 1-(2-(purin-6-ylthio)ethyl)-, hydrate > 6H-Purine-6-thione, 1,7-dihydro-1-[2-(1H-purin-6-ylthio)ethyl]- $$$$ 55152 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 2.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2500 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 M END > 55152 > October 2011 > DTP/NCI DIS export via PP > 34066-75-6 > Consistent with Molecular Formula > C20H18N4O2 > 346 $$$$ 63543 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.0602 3.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 8.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 4.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 7.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 4.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 8.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 7.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 7.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 8.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 7.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 5.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 6.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 5.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 3.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 9.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 9.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6205 10.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 10.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 10 2 0 0 0 0 13 3 1 6 0 0 0 14 4 1 1 0 0 0 12 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 1 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 1 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 1 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 63543 > October 2011 > DTP/NCI DIS export via PP > 4368-11-0 > Consistent with Molecular Formula > C21H26O3 > 326 > Pregna-1,4-diene-3,11,20-trione > Pregna-1,4-diene-3,11,20-trione $$$$ 71097 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -7.5197 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 71097 > October 2011 > DTP/NCI DIS export via PP > 7209-75-8 > Consistent with Molecular Formula > C18H12ClNO2 > 310 $$$$ 81750 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2054 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9554 6.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9554 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 7 17 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 81750 > October 2011 > DTP/NCI DIS export via PP > 7000-61-5 > Consistent with Molecular Formula > C15H15N5O4 > 329 $$$$ 90749 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.2721 -13.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -13.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -14.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -13.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 90749 > October 2011 > DTP/NCI DIS export via PP > 60045-59-2 > Consistent with Molecular Formula > C15H17N3O2S > 303 $$$$ 96996 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 6.8702 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 7 1 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 16 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 M END > 96996 > October 2011 > DTP/NCI DIS export via PP > 1897-89-8 > Consistent with Molecular Formula > C22H17N3O > 339 > B 169 > Piriqualone > 2-[2-(2-Pyridyl)vinyl]-3-o-tolyl-4(3H)-quinazolinone > 4(3H)-Quinazolinone, 3-(2-methylphenyl)-2-[2-(2-pyridinyl)ethenyl]- > 4(3H)-Quinazolinone, 2-[2-(2-pyridyl)vinyl]-3-o-tolyl- $$$$ 34865 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.4707 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6178 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6178 -7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9168 -8.3236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.2158 -7.5736 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.9168 -9.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -5.3236 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -6.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 34865 > October 2011 > DTP/NCI DIS export via PP > 7400-63-7 > Consistent with Molecular Formula > C12H11AsN2O4 > 322 > ANTINEOPLASTIC-34865 $$$$ 70895 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 2.9731 -3.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 -0.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 -3.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6785 -2.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2275 -5.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1785 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6911 -6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6874 -7.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2202 -7.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 -5.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7603 -4.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 70895 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H15Cl2N5O > 316 $$$$ 80313 CML DOM 09261310112D 25 29 0 0 0 0 0 0 0 0999 V2000 0.1294 -5.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -11.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -5.7758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -3.4676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -4.8941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 -2.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -3.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -4.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 -4.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -5.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 24 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 M END > 80313 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H11N3O2 > 325 $$$$ 48443 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 5.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 4.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 2.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 M END > 48443 > October 2011 > DTP/NCI DIS export via PP > 6641-18-5 > Consistent with Molecular Formula > C20H32N2O2 > 332 $$$$ 56410 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 1.7110 7.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 4.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0361 5.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 5.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 4.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 4.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 4.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 3.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 2.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 5.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 7.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 8.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 9.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 10.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 10.8285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 6.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 7.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4627 5.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 56410 > October 2011 > DTP/NCI DIS export via PP > 801-52-5 > Consistent with Molecular Formula > C16H20N4O5 > 348 > Porfiromycin > ENT-50825 > PORFIROMYCIN > Porfiromycine > Porphyromycin > Methylmitomycin > Methyl mitomycin C > N-Methylmitomycin C > Mitomycin C, N-methyl- > WLN: T D3 B556 BN EN JV MVTTT&J E1 GO1 H1OVZ KZ L1 > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b- hexahydro-8a-methoxy-1,5-dimethyl-,[1aR-(1a.alpha.,8.beta.,8a.alpha.,8b.alpha.)]- > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a- methoxy-1,5-dimethyl-, carbamate (ester) $$$$ 64672 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 -12.1049 -10.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8059 -8.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5068 -6.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5068 -10.9683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -6.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7812 -8.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7812 -10.6818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -12.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5068 -7.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -8.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -10.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8059 -10.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1049 -7.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5068 -12.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -9.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -8.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 26 27 1 0 0 0 0 M END > 64672 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16N6O4 > 344 $$$$ 71866 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 11.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 17 1 0 0 0 0 15 16 3 0 0 0 0 M END > 71866 > October 2011 > DTP/NCI DIS export via PP > 91062-86-1 > Consistent with Molecular Formula > C11H9BrN6 > 305 $$$$ 82560 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.7770 4.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 6.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 7.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 2.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 2.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 3.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 3.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 4.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 5.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 6.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 5.1461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -1.3416 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 -0.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -2.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -2.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 82560 > October 2011 > DTP/NCI DIS export via PP > 2877-68-1 > Consistent with Molecular Formula > C10H11N7O3S > 309 $$$$ 91378 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 8.0687 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 91378 > October 2011 > DTP/NCI DIS export via PP > 66307-45-7 > Consistent with Molecular Formula > C20H26N2O3 > 342 > .alpha.-[m-(Methoxyphenoxy)methyl]-4-phenyl-1-piperazineethanol > 1-Piperazineethanol, .alpha.-[m-(methoxyphenoxy)methyl]-4-phenyl- > 1-Piperazineethanol, .alpha.-[(3-methoxyphenoxy)methyl]-4-phenyl- $$$$ 98363 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.2624 1.0668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 1.6484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -0.7701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 -1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3756 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -2.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -4.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -1.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 3.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 2.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 3.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 3 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 98363 > October 2011 > DTP/NCI DIS export via PP > 2631-93-8 > Consistent with Molecular Formula > C12H10N2O4S3 > 342 $$$$ 47680 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -7.4192 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 3 16 2 0 0 0 0 4 13 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 47680 > October 2011 > DTP/NCI DIS export via PP > 91961-85-2 > Consistent with Molecular Formula > C12H10Cl2N2OS > 301 $$$$ 83961 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 1.8630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 -0.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 -1.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1004 -1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6295 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5639 -2.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0930 -3.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5602 -4.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0311 -3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0348 -2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4947 -4.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9619 -4.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 3 10 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 83961 > October 2011 > DTP/NCI DIS export via PP > 92103-06-5 > Consistent with Molecular Formula > C14H11ClN4O2 > 303 $$$$ 81856 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7500 -9.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 14 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 81856 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H8Cl2N4O3 > 327 $$$$ 48617 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 -3.0933 -8.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -5.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 -7.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -2.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -3.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -3.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 -5.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 -6.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -6.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -7.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -8.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -7.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0314 -8.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -8.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -9.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5679 -10.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 -9.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -10.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5716 -11.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0240 -6.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -2.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 14 2 1 1 0 0 0 12 3 1 6 0 0 0 4 7 2 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 1 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 1 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 M END > 48617 > October 2011 > DTP/NCI DIS export via PP > 5108-93-0 > Consistent with Molecular Formula > C20H28N2O > 312 $$$$ 60013 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -6.1202 -8.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 8 2 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 M END > 60013 > October 2011 > DTP/NCI DIS export via PP > 6448-91-5 > Consistent with Molecular Formula > C14H8Cl2N2O2 > 307 > 9,10-Anthracenedione, 2,6-diamino-1,5-dichloro- > Anthraquinone, 2,6-diamino-1,5-dichloro- $$$$ 64859 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -6.1248 -7.2311 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 -9.6581 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 -4.4904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -9.3445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -4.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -7.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -4.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -5.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -7.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -6.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 -8.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -6.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -8.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -3.9155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -4.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 64859 > October 2011 > DTP/NCI DIS export via PP > 6968-50-9 > Consistent with Molecular Formula > C10H6Cl4N2O2 > 328 $$$$ 71881 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -13.7404 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 71881 > October 2011 > DTP/NCI DIS export via PP > 532-05-8 > Consistent with Molecular Formula > C19H14N4O > 314 > Babesan > Bis(6-quinolyl)urea > 1,3-Di-6-quinolylurea > N,N'-Diquinolyl-6-urea > sym.-Di-(6-quinolyl)urea > Urea, N,N'-di-6-quinolinyl- > Urea, 1,3-di-6-quinolyl- $$$$ 83497 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 8.5442 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 M END > 83497 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H22N2OS > 326 $$$$ 91382 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 6.7697 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 91382 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H28N2O2 > 340 $$$$ 99634 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 99634 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H14N2O5S > 322 $$$$ 76015 CML DOM 09261310112D 11 11 0 0 0 0 0 0 0 0999 V2000 -6.5056 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 M END > 76015 > October 2011 > DTP/NCI DIS export via PP > 5006-58-6 > Consistent with Molecular Formula > C7H6Br3N > 344 $$$$ 524385 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 524385 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H16N4O2S > 268 $$$$ 94600 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 5.6580 -1.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 0.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6388 1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4691 -2.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1975 -5.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7571 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3672 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8590 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4855 -2.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9938 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0957 -3.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5874 -3.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3837 -0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3836 1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6402 -4.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2003 -5.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5485 -5.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 1 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 25 26 1 0 0 0 0 M END > 94600 > October 2011 > DTP/NCI DIS export via PP > 7689-03-4 > Consistent with Molecular Formula > C20H16N2O4 > 348 > NSC 100880 > CAMPTOTHECIN > CAMPTOTHECIN > CAMPTOTHECIN > Camptothecin > 20(S)-Camptothecine > 21,22-Secocamptothecin-21-oic acid lactone > 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)- > Camptothecine $$$$ 99663 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -7.6049 -8.3702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 -6.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -3.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -8.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -5.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -4.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -8.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -6.8702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -9.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -7.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -12.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -12.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 -7.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6049 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 7 18 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 17 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > 99663 > October 2011 > DTP/NCI DIS export via PP > 6466-14-4 > Consistent with Molecular Formula > C13H13N5OS2 > 319 > 8-[(2-Pyridylmethyl)thio]-2-thiotheophylline > Theophylline, 8-[(2-pyridylmethyl)thio]-2-thio- $$$$ 111194 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.5735 10.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 12.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 12.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 10.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 M END > 111194 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H19ClN2OS > 347 $$$$ 123389 CML DOM 09261310112D 24 28 0 0 0 0 0 0 0 0999 V2000 4.8212 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 11.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8330 9.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2229 11.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 123389 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H19NO4 > 325 > Hydroberberubin $$$$ 143974 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 6.3858 3.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3493 1.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 1.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 1.2049 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 -0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7339 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0329 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0329 -2.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 -2.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7339 -3.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8858 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1574 5.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2592 4.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 2.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 2.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 -0.7133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 3 1 0 0 0 0 2 13 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 143974 > October 2011 > DTP/NCI DIS export via PP > 13070-33-2 > Consistent with Molecular Formula > C15H25N6OP > 336 $$$$ 151252 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.2138 -2.1441 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -3.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -4.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -4.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -6.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 -6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -5.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -8.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 -8.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -8.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -8.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -8.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -8.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -8.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -10.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 151252 > October 2011 > DTP/NCI DIS export via PP > 53581-38-7 > Consistent with Molecular Formula > C15H9BrO2 > 301 $$$$ 164435 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 3.3481 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 164435 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16ClN3O > 338 $$$$ 186200 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 M END > 186200 > October 2011 > DTP/NCI DIS export via PP > 3557-92-4 > Consistent with Molecular Formula > C23H20N2O > 340 $$$$ 205832 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 2.0491 -14.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 205832 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H20ClNO4 > 350 $$$$ 216607 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 1.4586 12.5094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 7.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 5.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 9.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 10.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 10.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 11.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 11.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 12.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 5.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 3.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 3.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 9.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 8.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 7.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 8.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 7.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 2.9736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9895 3.7236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2886 1.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 216607 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H13FN2O5 > 320 $$$$ 244387 CML DOM 09261310112D 23 23 0 0 0 0 0 0 0 0999 V2000 5.4005 2.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 0.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 -1.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -3.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -4.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0144 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5144 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -8.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7644 -8.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5144 -10.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7644 -11.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -3.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2644 -11.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 244387 > October 2011 > DTP/NCI DIS export via PP > 469-77-2 > Consistent with Molecular Formula > C17H28O6 > 328 > SPICULISPORIC ACID > Spiculesporic acid > Spiculisporic acid $$$$ 101789 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.2761 -8.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 -5.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -5.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -7.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -5.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -7.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -5.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -6.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 -4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 -4.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -6.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -7.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 -9.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -10.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -9.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -10.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -10.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -11.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -9.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -11.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -12.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -5.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 23 2 0 0 0 0 M END > 101789 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H17NO > 311 $$$$ 112203 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0451 -9.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -7.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -8.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -8.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -9.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -10.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 -10.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -9.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -7.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -8.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -10.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -6.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -5.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -5.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -6.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -12.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -7.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -6.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 -8.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 -11.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 -11.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 18 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 21 22 1 0 0 0 0 M END > 112203 > October 2011 > DTP/NCI DIS export via PP > 26909-51-3 > Consistent with Molecular Formula > C15H21NO6 > 311 $$$$ 126226 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0245 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 126226 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H14N2O5 > 302 $$$$ 146071 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0687 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 146071 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H5Cl3N2O3 > 320 $$$$ 153391 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -8.5129 -2.8977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3293 -5.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0174 -3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3946 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8864 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7845 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6662 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7681 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1580 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2927 -0.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M END > 153391 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H16N2O3S > 328 $$$$ 164459 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7500 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 164459 > October 2011 > DTP/NCI DIS export via PP > 70853-34-8 > Consistent with Molecular Formula > C15H13ClN2O3 > 305 $$$$ 190501 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0490 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 190501 > October 2011 > DTP/NCI DIS export via PP > 13142-07-9 > Consistent with Molecular Formula > C13H10BrClN2O > 326 $$$$ 205842 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 205842 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H17N3O3S > 319 $$$$ 216621 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -9.8684 -3.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -3.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -3.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2703 -3.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5693 -4.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5693 -5.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 -5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -6.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 -5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 -6.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -6.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5384 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7989 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6875 -2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2085 0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0970 -2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3575 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7671 -0.0936 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.9161 -1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4270 -4.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0174 -4.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7569 -6.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 216621 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H31NO2S > 350 $$$$ 246999 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 2.1101 5.7221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 5.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 7.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 4.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 7.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 4.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8601 7.0211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 5.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 5.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 7.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1101 5.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8601 4.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 4.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6019 2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1101 3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 1.7537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6147 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9137 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1101 8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 9.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1101 10.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 10.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3601 9.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 246999 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H14FNS > 331 $$$$ 105348 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.9790 10.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4425 9.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9901 1.9636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.1681 9.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8691 8.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4672 8.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8691 7.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4672 7.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1681 6.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4425 6.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 7.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5191 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5228 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0593 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9790 5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5118 4.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 4.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 -1.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -1.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 105348 > October 2011 > DTP/NCI DIS export via PP > 7000-47-7 > Consistent with Molecular Formula > C18H16ClNO3 > 330 $$$$ 114449 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.8056 7.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 4.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 6.3078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 5.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 2.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 2.6963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 3.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 3.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 5.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 6.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 2.1772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 7.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -1.4244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 -2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 -2.4546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END > 114449 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H14N6O4S > 338 $$$$ 129536 CML DOM 09261310112D 22 26 0 0 0 0 0 0 0 0999 V2000 -5.6828 7.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 8.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 10.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 3.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 9.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 8.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 7.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 M END > 129536 > October 2011 > DTP/NCI DIS export via PP > 21416-53-5 > Consistent with Molecular Formula > C15H18O7 > 310 > PICROTIN > 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9R*)- > 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, [1aR-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9S*)]- > Picrotin > Picrotin $$$$ 146554 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 15.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 15.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 15.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 17.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 146554 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H14N4O5S > 350 $$$$ 154585 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 4.6471 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 154585 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H17N3O3 > 335 $$$$ 165704 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -5.6275 5.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 7.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0947 5.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8447 6.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8410 7.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 9.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 9.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 M END > 165704 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16N2O4 > 336 $$$$ 191441 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 2.6661 -11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -14.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -9.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -10.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -9.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -9.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -7.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -11.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -12.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -14.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -11.8822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -14.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 191441 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H17NO4 > 347 $$$$ 205912 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4672 -1.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -7.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 -8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -10.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1192 -10.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -10.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7173 -11.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -10.8037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.1682 -9.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6682 -12.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -7.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -5.5537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -5.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 205912 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11N3O4S2 > 325 $$$$ 216623 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -10.2319 7.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9449 8.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1004 6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6819 6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3948 8.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 4.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 3.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 3.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5315 2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6505 6.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7820 7.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9375 5.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3875 4.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1022 3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1292 2.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7898 4.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -0.0235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 216623 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H15N3O2S > 301 $$$$ 270063 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7745 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 3.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 2.3236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 8.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 8.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 6.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 8.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 9.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 6.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 270063 > October 2011 > DTP/NCI DIS export via PP > 35071-94-4 > Consistent with Molecular Formula > C15H14ClNO4 > 308 $$$$ 105781 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -7.6216 -7.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0851 -8.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6216 -4.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2317 -3.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7235 -3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5033 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6052 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9951 -5.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 2 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 105781 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16N2O2 > 304 $$$$ 114997 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -8.2548 6.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6818 6.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9683 9.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 8.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 10.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 8.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 10.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9683 9.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 114997 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18N2O4 > 326 $$$$ 133075 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -15.1040 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1040 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8049 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5059 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5059 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8049 2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0793 -0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1976 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6158 -1.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6976 1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1486 -1.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6851 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2178 -3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 -2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6777 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1449 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -2.7071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -3.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 -4.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0793 2.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 -1.2399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -1.7801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 0.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 M END > 133075 > October 2011 > DTP/NCI DIS export via PP > 28558-60-3 > Consistent with Molecular Formula > C15H13N5O3S > 343 > N-Carbamimidoyl-4-{[2-oxo-1,2-dihydro-3H-indol-3-ylidene]amino}benzenesulfonamide $$$$ 146769 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6740 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 11.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6154 12.6495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.9144 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 2 23 1 24 -1 M END > 146769 > October 2011 > DTP/NCI DIS export via PP > 23552-71-8 > Consistent with Molecular Formula > C18H14N4O3 > 334 $$$$ 156563 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 4.2721 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -8.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -9.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -8.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -9.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -8.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3665 -9.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -7.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 156563 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H14N2O5 > 350 $$$$ 169409 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 8.8188 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 169409 > October 2011 > DTP/NCI DIS export via PP > 60439-44-3 > Consistent with Molecular Formula > C17H25NO6 > 339 > Benzoic acid, 3,4,5-trimethoxy-, 1-methyl-2-(4-morpholinyl)ethyl ester $$$$ 194308 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4533 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 5.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 5.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 3.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 3.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 4.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 6.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 5.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 5.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 7.3543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6399 5.8543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6399 7.3543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 7.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1399 7.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6399 8.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 M END > 194308 > October 2011 > DTP/NCI DIS export via PP > 90379-42-3 > Consistent with Molecular Formula > C12H22N2O3S2 > 306 $$$$ 209901 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3801 0.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 6.0011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 4.0376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 6.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 12.3864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 10.6230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 4.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 4.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 2.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 3.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 2.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 8.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 7.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 10.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 8.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 10.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 10.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 5.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END > 209901 > October 2011 > DTP/NCI DIS export via PP > 85391-67-9 > Consistent with Molecular Formula > C13H6Cl3NOS > 331 $$$$ 217913 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -7.6049 -5.3702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6049 -8.3702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 -6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 -7.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -5.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -8.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -7.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -8.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -9.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -5.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -6.8702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -4.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 217913 > October 2011 > DTP/NCI DIS export via PP > 79100-27-9 > Consistent with Molecular Formula > C9H8Cl2N4O2S > 307 $$$$ 270916 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 -8.6842 -7.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5659 -9.1138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6842 -10.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 -8.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 -9.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 -7.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 -10.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 -8.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 -9.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -6.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -7.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -10.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -5.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -8.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -9.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -7.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -6.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -5.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -8.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 -6.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -4.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -2.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 -6.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 -4.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -4.9003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 21 22 3 0 0 0 0 22 23 1 0 0 0 0 M END > 270916 > October 2011 > DTP/NCI DIS export via PP > 17230-88-5 > Consistent with Molecular Formula > C22H27NO2 > 337 > Danazol > Danol > Danocrine > Winobanin > Chronogyn > Win 17757 > WIN 17,757 > Win 17,757 > Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, (17.alpha.)- > 17.alpha.-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol $$$$ 105798 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 105798 > October 2011 > DTP/NCI DIS export via PP > 19872-72-1 > Consistent with Molecular Formula > C17H16N2O5 > 328 $$$$ 116397 CML DOM 09261310112D 24 28 0 0 0 0 0 0 0 0999 V2000 0.1994 1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -0.8633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 22 23 1 0 0 0 0 M END > 116397 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H27NO3 > 329 $$$$ 135184 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3492 -3.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0550 -3.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7588 -2.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 -4.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9078 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2378 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6474 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3702 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -0.6135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 -2.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -2.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 135184 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H20N2O3S > 308 $$$$ 146770 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.9461 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 146770 > October 2011 > DTP/NCI DIS export via PP > 23625-78-7 > Consistent with Molecular Formula > C18H16N4O > 304 $$$$ 157725 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -9.8709 -0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8215 3.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7201 1.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 6.8128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 5.5104 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.4701 9.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 8.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7691 8.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7691 6.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4701 6.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4701 4.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1186 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 4.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5857 4.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3515 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1553 2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2201 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0693 -0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5734 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 1.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 -1.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 11 2 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 10 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 157725 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H12ClN3O3 > 330 $$$$ 176736 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.9184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.9184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.4183 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.4183 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -6.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -8.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.9183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 176736 > October 2011 > DTP/NCI DIS export via PP > 10286-79-0 > Consistent with Molecular Formula > C13H7Cl4NO > 335 $$$$ 201659 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 4.9118 0.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 -2.5357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 -4.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -3.4174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -7.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -7.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -5.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -7.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -4.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 -3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -2.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -5.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -5.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 3 0 0 0 0 M END > 201659 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H11ClN2O3S > 323 $$$$ 211340 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 6.5522 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -5.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5290 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -2.8110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 1.9299 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1049 3.4071 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4349 1.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 211340 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H9N5O3S > 303 $$$$ 228137 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 0.9510 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -6.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 -10.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -7.1099 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9756 -8.5365 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8573 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 15 2 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 22 1 0 0 0 0 12 19 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 18 -1 19 1 M END > 228137 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H14N2O5S > 334 $$$$ 281307 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.3113 9.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 10.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 8.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 8.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 10.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 10.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 7.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 10.0307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 8.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 10.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 6.2807 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 7.0307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 8.5307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 6.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 5.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 5.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 4.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 4.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 281307 > October 2011 > DTP/NCI DIS export via PP > 58950-34-8 > Consistent with Molecular Formula > C12H10Cl3N5 > 331 > 3H-1,2,3-Triazolo[4,5-d]pyrimidine, 4,7-dihydro-3-(phenylmethyl)-5-(trichloromethyl)- $$$$ 106464 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 0.9240 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 10.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 10.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4942 9.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4905 8.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9860 9.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3543 12.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8461 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 M END > 106464 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H20N2O5 > 332 $$$$ 120290 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.9779 4.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 3.6268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 6.0405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 9.9222 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9663 8.9351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2163 10.2341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 8.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9626 7.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 7.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 8.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 7.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 6.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 6.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 5.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 5.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 1.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 3.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 5.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 6.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 5.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 120290 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H8N6O2S2 > 332 $$$$ 135381 CML DOM 09261310112D 21 25 0 0 0 0 0 0 0 0999 V2000 -0.4587 -1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.8332 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 135381 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H20O3S > 304 $$$$ 147358 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 147358 > October 2011 > DTP/NCI DIS export via PP > 38053-02-0 > Consistent with Molecular Formula > C17H17ClN2O > 301 $$$$ 158959 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.8702 -1.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 158959 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H11Cl2NO > 316 $$$$ 177407 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -9.2076 -9.0260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4442 -11.4530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1057 -7.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3423 -9.9259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 -4.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -6.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -8.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -3.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 -6.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -5.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7158 -8.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 -10.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 -7.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -8.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 -6.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -7.4193 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -6.6590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -4.6786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 3 17 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 177407 > October 2011 > DTP/NCI DIS export via PP > 58885-11-3 > Consistent with Molecular Formula > C12H5Cl2F3N4 > 333 $$$$ 201989 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 5.9462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 8.5442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 19 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 17 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 201989 > October 2011 > DTP/NCI DIS export via PP > 14318-37-7 > Consistent with Molecular Formula > C19H22N2S2 > 343 $$$$ 211787 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 13.3654 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -11.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8702 -10.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1693 -12.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 3 0 0 0 0 M CHG 2 15 1 16 -1 M END > 211787 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18N2O4 > 326 $$$$ 228150 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -7.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -12.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -11.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -12.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -10.7745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 228150 > October 2011 > DTP/NCI DIS export via PP > 53619-67-3 > Consistent with Molecular Formula > C13H9N3O4S > 303 $$$$ 281383 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0490 0.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 3.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 2.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 1.2217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3525 2.4352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0033 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0033 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4657 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4657 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6385 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6385 3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.9352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 281383 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H21N3O2S > 319 $$$$ 110332 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.2631 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5622 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 -2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5622 -2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2631 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4593 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9365 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4495 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4951 -0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4853 -1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0081 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9723 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4854 3.8329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1603 1.7638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1603 3.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8612 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5622 1.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8612 -0.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 -3.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 110332 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H21N3O3 > 303 $$$$ 120622 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 3.0367 -2.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 -3.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -3.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 -4.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -4.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 -5.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -5.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -6.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 -0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9354 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 2.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3449 1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 -0.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 -1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 -6.3444 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0838 -5.5944 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7848 -7.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 120622 > October 2011 > DTP/NCI DIS export via PP > 19157-68-7 > Consistent with Molecular Formula > C16H16N2O5 > 316 $$$$ 137112 CML DOM 09261310112D 26 31 0 0 0 0 0 0 0 0999 V2000 4.7776 -3.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -5.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7484 -2.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -3.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 -3.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -3.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7484 -5.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -3.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1973 -5.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9473 -3.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -6.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -4.6554 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3494 -3.8903 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6222 -6.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 137112 > October 2011 > DTP/NCI DIS export via PP > 24516-67-4 > Consistent with Molecular Formula > C21H21N3O2 > 347 $$$$ 149054 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 3.3481 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 149054 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13N3O3 > 307 $$$$ 159092 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 7.2542 2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 1.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4677 1.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 3.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8943 2.0654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3022 3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 3.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 2.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0090 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6971 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8119 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2384 -0.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5503 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4356 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -0.4055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.7474 2.9925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 M END > 159092 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H13ClN2O2S > 333 > 3-[(2-Aminophenyl)sulfanyl]-1-(2-chlorophenyl)pyrrolidine-2,5-dione $$$$ 186067 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9039 4.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3911 4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1539 2.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 186067 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H25N3O2 > 339 > Methergine $$$$ 202705 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0491 -9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6269 -2.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 -3.8350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7677 -3.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 -2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 202705 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H9ClN4OS > 305 $$$$ 215684 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 7.5197 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5197 1.9755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 215684 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H14N2O6 > 318 $$$$ 241619 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6501 5.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 6.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 6.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 5.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 7.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 6.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 6.4085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 9.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 9.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 10.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 11.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 10.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 7.7076 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1501 7.7076 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9001 9.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 5.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 5.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 7.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 241619 > October 2011 > DTP/NCI DIS export via PP > 60943-84-2 > Consistent with Molecular Formula > C14H15N3O5 > 305 $$$$ 281623 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 2.4179 0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2153 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -4.2507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 -2.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 -4.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -4.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3303 -4.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3303 -2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0803 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5803 -3.5006 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 16.3303 -2.2016 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.3303 -4.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 281623 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16N2O3S > 340 $$$$ 110562 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.5712 -2.3505 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 4.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 5.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M END > 110562 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H8BrNO3S > 302 $$$$ 121908 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.2231 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 121908 > October 2011 > DTP/NCI DIS export via PP > 29622-53-5 > Consistent with Molecular Formula > C16H22N2O2S > 306 $$$$ 142277 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.3481 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 12.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 142277 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H13FN2O3S > 320 $$$$ 150432 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 4.7474 5.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 11.2170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 9.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 8.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 8.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0143 7.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 7.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 6.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 6.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 7.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 6.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 5.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 2.9493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 2.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 2.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 6.7544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6121 7.5228 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3452 5.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 2 20 1 21 -1 M END > 150432 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H12ClN3O3 > 318 $$$$ 159398 CML DOM 09261310112D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5071 6.5733 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 3.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 3.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 2.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 6.5733 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 5.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 5.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 4.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 4.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 159398 > October 2011 > DTP/NCI DIS export via PP > 13472-80-5 > Consistent with Molecular Formula > C5H3I2NO > 347 $$$$ 186194 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -10.4869 -1.4005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7004 -3.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7320 -2.8923 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.7320 -1.3923 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1340 -2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -5.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -5.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 -5.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9541 -1.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7041 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3301 -2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5643 0.2816 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -14.0560 0.4384 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.6826 1.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3722 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6841 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0311 -3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5694 2.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1428 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0281 2.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M CHG 4 3 1 4 -1 14 1 15 -1 M END > 186194 > October 2011 > DTP/NCI DIS export via PP > 42021-74-9 > Consistent with Molecular Formula > C14H20N4O5 > 324 $$$$ 205827 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -9.7074 7.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4469 8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5583 6.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1487 6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0373 9.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 8.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1169 6.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2660 7.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3774 5.2257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -0.4755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 205827 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H15N3O2S > 301 $$$$ 215689 CML DOM 09261310112D 25 26 0 0 0 0 0 0 0 0999 V2000 7.5197 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5197 1.9755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 215689 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15N3O6 > 345 $$$$ 241624 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 3.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 241624 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H20N2O3S > 332 $$$$ 281624 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 2.4179 0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2153 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -4.2507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 -2.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 -4.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -4.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3303 -4.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3303 -2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0803 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5803 -3.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 281624 > October 2011 > DTP/NCI DIS export via PP > 62178-12-5 > Consistent with Molecular Formula > C18H18N2OS > 310 $$$$ 282137 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.3212 5.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 3.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 6.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 7.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 3.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 6.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 5.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 8.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 6.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 7.6088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6788 7.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 3.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 7.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 5.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 6.3098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 10.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 10.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 11.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 12.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 12.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 11.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 5.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 282137 > October 2011 > DTP/NCI DIS export via PP > 58137-29-4 > Consistent with Molecular Formula > C17H22N4O2 > 314 $$$$ 300540 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.4815 -3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 -3.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -4.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -3.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 -4.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 -4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -5.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -5.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 -5.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -6.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4997 -6.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 -7.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9263 -7.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 -9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2382 -8.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1235 -9.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 -5.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -7.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -8.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -1.9049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -6.8467 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -7.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 M END > 300540 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H12Cl2N2O > 331 $$$$ 319449 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.6005 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3505 -10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 -12.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 -12.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -9.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -13.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -9.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -12.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -13.3654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -8.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 319449 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H19NO3S > 341 $$$$ 328010 CML DOM 09261310112D 25 26 0 0 0 0 0 0 0 0999 V2000 1.0578 4.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 7.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 5.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 5.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 4.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 3.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 2.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 4.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 5.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 9.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3936 6.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3733 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 9.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 8.0994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8154 3.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 10.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 8.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 7.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3037 9.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 5.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 3.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 3.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 3.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 M END > 328010 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H20N2O6 > 336 $$$$ 333544 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -9.5841 0.8111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0841 -0.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0841 2.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0841 0.8111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 2.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -0.4024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1660 -1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 1.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3699 3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8472 3.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8113 2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2983 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8211 0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8569 1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3341 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3341 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8341 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5841 -1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 333544 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H24N4O2S > 336 $$$$ 345850 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 345850 > October 2011 > DTP/NCI DIS export via PP > 71700-31-7 > Consistent with Molecular Formula > C16H20N4O4 > 332 $$$$ 372146 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 372146 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H15N3O2 > 305 > 1,3,5-Triazine, 2-(1-methylethenyl)-2,4-diphenoxy- $$$$ 326375 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 326375 > October 2011 > DTP/NCI DIS export via PP > 21367-74-8 > Consistent with Molecular Formula > C23H18N2O > 338 $$$$ 135168 CML DOM 09261310112D 24 28 0 0 0 0 0 0 0 0999 V2000 -6.4547 10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7537 9.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 9.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 8.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7537 8.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 7.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 6.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 4.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2047 4.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 5.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 6.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 7.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5516 2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0881 0.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 6.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 4.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5037 4.1604 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.5037 2.6604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.8028 4.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 22 1 0 0 0 0 10 18 2 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 135168 > October 2011 > DTP/NCI DIS export via PP > 34166-91-1 > Consistent with Molecular Formula > C21H15NO2 > 313 $$$$ 112125 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -10.2562 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2562 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5553 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8543 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8543 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5553 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 4 19 2 0 0 0 0 4 12 1 0 0 0 0 5 20 2 0 0 0 0 5 24 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 112125 > October 2011 > DTP/NCI DIS export via PP > 3682-35-7 > Consistent with Molecular Formula > C18H12N6 > 312 > TPTZ (iron reagent) > Terpyridyl-s-triazine > Tri-2-pyridyl-s-triazine > s-Triazine, tri-2-pyridyl- > 2,4,6-Tripyridyl-s-triazine > 2,4,6-Tripyridyl-1,3,5-triazine > 2,4,6-Tri(2-pyridyl)-s-triazine > 2,4,6-Tris(2-pyridyl)-5-triazine > 2,4,6-Tris(2-pyridyl)-s-triazine > 2,4,6-Tri(2'-pyridyl)-s-triazine > 2,4,6-Tris(2-pyridyl)-1,3,5-triazine > 1,3,5-Triazine, 2,4,6-tri-2-pyridinyl- > s-Triazine, 2,4,6-tri-2-pyridyl- $$$$ 283849 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -4.4049 6.8609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 8.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 5.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 8.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 5.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 10.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 4.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 9.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 6.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 9.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 2.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 6.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 8.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 5.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 5.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 8.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 6.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 9.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 2.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 10.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 12.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 283849 > October 2011 > DTP/NCI DIS export via PP > 54756-41-1 > Consistent with Molecular Formula > C18H20N2O4 > 328 $$$$ 303294 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.7912 -4.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -5.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -5.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4361 -5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -6.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2226 -5.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6861 -7.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6496 -5.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4361 -3.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1861 -7.3115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 -3.9541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 -6.4251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -4.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -3.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -6.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0762 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1909 -6.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6175 -5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9294 -4.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8147 -3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3881 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8044 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 15 1 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 2 5 1 0 0 0 0 3 14 1 0 0 0 0 3 5 1 0 0 0 0 4 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 303294 > October 2011 > DTP/NCI DIS export via PP > 63018-28-0 > Consistent with Molecular Formula > C15H13N3O3S2 > 347 $$$$ 321517 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 3.7585 7.6914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 6.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 7.2403 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 9.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 10.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 7.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 8.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 321517 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H23N3OS2 > 313 $$$$ 328111 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 328111 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H6Cl2N2O4 > 325 $$$$ 335504 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.8111 0.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -3.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 5.0475 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 5.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 4.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 0.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 2.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -3.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -4.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -4.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 335504 > October 2011 > DTP/NCI DIS export via PP > 21829-22-1 > Consistent with Molecular Formula > C16H17ClN2O4 > 337 > Clonixeril > Sch 12707 > 2,3-Dihydroxypropyl 2-(3-chloro-o-toluidino)nicotinate > 3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-, 2,3-dihydroxypropyl ester > Nicotinic acid, 2-(3-chloro-o-toluidino)-, 2,3-dihydroxypropyl ester $$$$ 346578 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 2.6795 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 3.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -1.4310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 3.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 4.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1747 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1747 4.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1748 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1747 3.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4738 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4738 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4738 -2.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7728 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7728 0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4738 5.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2859 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2500 -1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 M END > 346578 > October 2011 > DTP/NCI DIS export via PP > 82260-84-2 > Consistent with Molecular Formula > C20H18FNO3 > 339 > 7H-Pyrano[2,3-c]acridin-7-one, 11-fluoro-3,12-dihydro-6-methoxy-3,3,12-trimethyl- $$$$ 372275 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4731 4.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 3.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 5.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 2.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 4.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 3.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 5.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 7.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 5.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 6.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 7.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2442 6.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 8.8012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 10.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9942 7.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2442 8.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4942 7.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9943 10.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4943 10.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2442 8.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 2.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 3.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 8.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7442 8.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2443 11.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > 372275 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18N2O3 > 322 $$$$ 339316 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.7783 -4.2519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -4.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -3.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -3.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -5.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 -6.8533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2755 -6.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -6.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 -5.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0269 -5.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2783 -4.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0298 -2.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5298 -2.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2783 -4.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5269 -5.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 -8.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 339316 > October 2011 > DTP/NCI DIS export via PP > 88324-52-1 > Consistent with Molecular Formula > C15H21N5S > 303 $$$$ 142446 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -8.9481 6.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4882 1.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0173 2.5209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0284 -0.8233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 -0.0204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 10.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0247 10.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5538 9.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0173 8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4882 9.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4845 8.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6737 6.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9727 6.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3746 6.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3746 4.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9727 4.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6737 3.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9480 4.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0664 5.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4845 2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5538 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0247 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 0.7825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 20 2 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 3 20 1 0 0 0 0 4 22 1 0 0 0 0 5 22 2 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 142446 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16ClN5 > 350 $$$$ 126347 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -7.2521 -6.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -3.3216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -5.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 -3.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -3.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 -6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8502 -6.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8502 -8.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 -9.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2521 -8.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 -6.0351 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7031 -4.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 -7.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -4.5351 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -5.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > 126347 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H16N2O2S3 > 328 $$$$ 288387 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 4.2721 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 288387 > October 2011 > DTP/NCI DIS export via PP > 61369-43-5 > Consistent with Molecular Formula > C19H16N4O3 > 348 $$$$ 303612 CML DOM 09261310112D 23 27 0 0 0 0 0 0 0 0999 V2000 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END > 303612 > October 2011 > DTP/NCI DIS export via PP > 29216-28-2 > Consistent with Molecular Formula > C20H22N2S > 322 > LM 209 > Virginan > Mequitazine > 10-(3-Quinuclidinylmethyl)phenothiazine > 10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)- > Phenothiazine, 10-(3-quinuclidinylmethyl)- $$$$ 324623 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -12.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END > 324623 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H13N3O2 > 327 > 4H-Quinolizin-4-one, 3-(2-pyridinyl)-1-(3-pyridinylcarbonyl)- $$$$ 329052 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 5.9800 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 0.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6763 -3.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -1.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 -4.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 -7.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -5.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 -7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1764 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9264 -9.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9264 -7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4264 -9.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4264 -7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1764 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -3.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -5.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -8.3317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 329052 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H22N4O4 > 322 $$$$ 337726 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.4481 9.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 12.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 11.0783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 8.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 9.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 11.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 7.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 6.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 3.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 3.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 6.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 7.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 6.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 337726 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16N2O3S > 304 $$$$ 349156 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4201 4.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 6.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8139 3.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6955 4.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2038 5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3057 3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 3.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4240 2.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 5.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 5.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 4.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 2.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5936 6.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 1.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 6.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0341 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7975 3.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 10 4 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 6 0 0 0 6 8 1 0 0 0 0 6 21 1 1 0 0 0 7 9 1 0 0 0 0 7 25 1 1 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 6 0 0 0 9 10 1 0 0 0 0 9 24 1 1 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 M END > 349156 > October 2011 > DTP/NCI DIS export via PP > 96203-70-2 > Consistent with Molecular Formula > C14H15NO8 > 325 > B844009K070 > PANCRATISTATIN > PANCRATISTATIN > Pancratistatin > [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, $$$$ 372499 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 4.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 7.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 7.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 9.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 6.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 8.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 8.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 7.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 7.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 9.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 9.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 8.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 8.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 11.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2466 8.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END > 372499 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16N2O3 > 308 $$$$ 339594 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.1005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 5.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 6.8702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 9.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 6.8702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3505 8.1692 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3505 5.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 10.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 5.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 12.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 19 20 3 0 0 0 0 21 22 3 0 0 0 0 M CHG 2 14 1 15 -1 M END > 339594 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H13N5O2S > 339 $$$$ 150114 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 2.2717 -4.2496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7649 -3.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -5.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -5.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -6.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 -6.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -5.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4531 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -9.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -10.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -9.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -10.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -11.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -11.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -7.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -7.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 150114 > October 2011 > DTP/NCI DIS export via PP > 55933-61-4 > Consistent with Molecular Formula > C21H21NO > 303 $$$$ 149050 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -8.9538 3.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 -1.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 1.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 -3.2512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -1.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 1.2488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.7841 7.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6658 5.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2923 7.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6822 5.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0557 4.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5639 4.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1710 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7038 1.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6346 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7001 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6309 -1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3298 1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4866 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1636 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 -1.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 20 2 0 0 0 0 2 23 1 0 0 0 0 3 22 2 0 0 0 0 3 20 1 0 0 0 0 4 23 1 0 0 0 0 5 23 2 0 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 149050 > October 2011 > DTP/NCI DIS export via PP > 35252-64-3 > Consistent with Molecular Formula > C17H10Cl2N4 > 341 $$$$ 293360 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 1.3230 5.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 1.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 4.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 5.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 4.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 5.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 5.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 6.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 1.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 5.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3936 6.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3936 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 2.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 6.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3397 2.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3936 1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6926 3.7622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 293360 > October 2011 > DTP/NCI DIS export via PP > 55721-24-9 > Consistent with Molecular Formula > C18H17NO6 > 343 > 1,3(2H,9bH)-Dibenzofurandione, 6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl- $$$$ 305780 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1937 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 2 6 1 0 0 0 0 3 21 2 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 305780 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H14N4S.1/2C2H6O > 341 > Ethanol, compd. with 6-(2-naphthalenylthio)-2,4-quinazolinediamine (1:2) $$$$ 326182 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -13.7000 4.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6906 3.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3870 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0926 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1020 4.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4057 5.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1295 5.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0035 3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1143 2.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4224 3.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7889 2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6228 1.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1537 0.7242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4118 2.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 -0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 2.1940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 326182 > October 2011 > DTP/NCI DIS export via PP > 67829-24-7 > Consistent with Molecular Formula > C17H15N3O3 > 309 > 5-(Benzo[d][1,3]dioxol-5-yl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine $$$$ 329249 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7523 6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 6.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 3.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 4.0715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 6.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 6.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 7.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 7.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 7.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 10.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9041 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 10.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9041 11.7802 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 5.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 6.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4041 9.1822 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1541 10.4812 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.1541 7.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 329249 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H9ClN4O3S > 349 $$$$ 339589 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7500 2.6532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 1.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 3.4032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5154 1.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4107 3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9682 -0.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8191 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2403 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3810 -2.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8774 -2.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2718 1.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8635 1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END > 339589 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16ClN3OS > 322 $$$$ 352890 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8860 4.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 4.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 2.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 3.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -5.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -4.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 5.3305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -0.4573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 19 1 0 0 0 0 M END > 352890 > October 2011 > DTP/NCI DIS export via PP > 77691-03-3 > Consistent with Molecular Formula > C11H14N4O4.ClH > 303 > 9-DEAZAADENOSINE > 9-DEAZAADENOSINE > 9-Deazaadenosine > 5H-Pyrrolo[3,2-d]pyrimidine-4-amine, 7-.beta.-D- ribofuranosyl-, monohydrochloride $$$$ 372767 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.0245 0.2745 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 -0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5463 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9166 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3895 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1302 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 -3.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9734 -3.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1869 -4.0021 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.5572 -3.3920 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.0301 -5.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 372767 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H9BrN2O3 > 345 $$$$ 252359 CML DOM 09261310112D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 7.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 9.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8818 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 9.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 9.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3818 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8818 8.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 252359 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H19ClN6 > 343 $$$$ 197008 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 12.0745 -14.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8975 -12.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -14.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -12.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 -14.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -14.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -13.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -12.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4880 -13.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2444 -12.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0624 -13.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5754 -14.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1920 -10.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8676 -10.2712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7529 -11.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0648 -12.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 -13.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -15.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1472 -16.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4591 -17.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -18.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -18.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -16.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 -16.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 197008 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H28N2O4 > 336 $$$$ 187675 CML DOM 09261310112D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3787 -7.1370 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 -8.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -5.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -6.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 187675 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H10AsNO5 > 323 > ANTINEOPLASTIC-187675 $$$$ 294750 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 6.7366 3.6414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 1.5640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 2.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 5.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 3.0894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -1.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5626 -1.1908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3126 0.1082 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3126 -2.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 294750 > October 2011 > DTP/NCI DIS export via PP > 63238-00-6 > Consistent with Molecular Formula > C11H10N4O3S2 > 310 $$$$ 308848 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 7.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 7.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 6.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7062 7.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7778 9.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 9.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 308848 > October 2011 > DTP/NCI DIS export via PP > 69408-82-8 > Consistent with Molecular Formula > C18H21N3O2 > 311 > 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(diethylamino)ethyl]- $$$$ 326184 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 0.9068 2.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 4.3773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 1.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 3.9138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7661 2.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9797 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9229 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3500 1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2932 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5068 3.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8771 3.9725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3958 1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 326184 > October 2011 > DTP/NCI DIS export via PP > 67829-28-1 > Consistent with Molecular Formula > C15H10ClN3O3 > 316 $$$$ 329255 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0023 4.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 3.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 5.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 4.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 3.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 5.1996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 2.7725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 6.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 6.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9041 6.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 7.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6541 7.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1541 7.8831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9041 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 5.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9041 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > 329255 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15N3OS2 > 329 $$$$ 339630 CML DOM 09261310112D 24 24 0 0 0 0 0 0 0 0999 V2000 -5.1432 -7.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 -6.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 -8.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -7.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 -10.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -9.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -5.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -8.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -11.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -12.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 -13.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 -12.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -14.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -8.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -7.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -7.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -8.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -9.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -9.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -14.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -13.5082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -13.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -13.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -12.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M END > 339630 > October 2011 > DTP/NCI DIS export via PP > 67937-86-4 > Consistent with Molecular Formula > C15H21N3.CH4O3S > 339 $$$$ 362639 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -2.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -4.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -1.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -7.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -5.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -2.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -10.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -12.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 -4.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3886 -2.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -10.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3886 -5.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -7.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -8.3101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -6.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 16 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 362639 > October 2011 > DTP/NCI DIS export via PP > 72177-30-1 > Consistent with Molecular Formula > C13H8N6O6 > 344 $$$$ 375981 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6317 2.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6317 4.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0583 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0583 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 375981 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H15N3O4 > 337 $$$$ 105827 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 0.9878 7.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 6.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 5.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 5.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 6.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 11.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 10.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 10.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 7.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 6.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 6.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5963 7.8365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 5.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 10.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 6.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 105827 > October 2011 > DTP/NCI DIS export via PP > 22242-90-6 > Consistent with Molecular Formula > C12H15N5O4S > 325 > THIOSANGIVAMYCIN > Thiosangivamycin > SANGIVAMYCIN,-THIO > 7H-Pyrrolo[2,3-d]pyrimidine-5-carbothioamide, 4-amino-7-.beta.-D-ribofuranosyl- > 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosylthio- $$$$ 245091 CML DOM 09261310112D 24 29 0 0 0 0 0 0 0 0999 V2000 1.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 2.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5726 2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5726 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0284 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2456 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4591 0.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8875 -3.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7692 -4.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4976 -2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6159 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2610 -4.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9894 -2.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8711 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END > 245091 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H28O2 > 324 $$$$ 222362 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.4707 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.3235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6178 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6178 -7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -8.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -5.3236 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -6.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 M END > 222362 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H16AsClO3 > 319 > ANTINEOPLASTIC-222362 $$$$ 294756 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 -10.3901 0.9611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0198 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7208 1.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7079 -1.1163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2162 -1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4662 -2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2162 -3.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 -1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 -1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9635 4.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8067 2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0203 1.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3906 2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5474 3.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3339 4.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6018 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1388 0.4091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 294756 > October 2011 > DTP/NCI DIS export via PP > 63238-13-1 > Consistent with Molecular Formula > C16H19N3OS2 > 333 $$$$ 308849 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 1.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3438 6.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6682 7.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4077 9.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 9.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 7.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 7.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 308849 > October 2011 > DTP/NCI DIS export via PP > 69408-83-9 > Consistent with Molecular Formula > C18H19N3O2 > 309 > 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(1-pyrrolidinyl)ethyl]- $$$$ 326385 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7500 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 6.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 5.9882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 3.3901 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 326385 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H5ClINO2 > 334 $$$$ 330770 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 2.0490 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 330770 > October 2011 > DTP/NCI DIS export via PP > 82585-91-9 > Consistent with Molecular Formula > C16H17N5O2 > 311 > (5-AMINO-1,2-DIHYDRO-3-PHENYLPYRIDO[3,4-B]PYRAZIN-7-YL)CARBAMIC ACID, ETHYL ESTER > Carbamic acid, (5-amino-1,2-dihydro-3-phenylpyrido[3,4-b]pyrazin-7-yl)-, ethyl ester $$$$ 341956 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.5660 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -2.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -2.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -1.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -0.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 -3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 2.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 341956 > October 2011 > DTP/NCI DIS export via PP > 72014-01-8 > Consistent with Molecular Formula > C15H17NO6 > 307 > 1H-Indole-2-carboxylic acid, 5,6-bis(acetyloxy)-2,3-dihydro-2-methyl-, methyl ester $$$$ 366289 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 -7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 366289 > October 2011 > DTP/NCI DIS export via PP > 82501-04-0 > Consistent with Molecular Formula > C10H6Cl3N5 > 303 $$$$ 375982 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -7.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 8.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 11.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 9.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END > 375982 > October 2011 > DTP/NCI DIS export via PP > 20575-74-0 > Consistent with Molecular Formula > C19H28N4O2 > 344 $$$$ 211356 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 -11.3163 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -12.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 211356 > October 2011 > DTP/NCI DIS export via PP > 21428-08-0 > Consistent with Molecular Formula > C16H18N4O5 > 346 $$$$ 278323 CML DOM 09261310112D 20 20 0 0 0 0 0 0 0 0999 V2000 5.0221 2.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.6005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2183 -0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 M END > 278323 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H18N2O6S2 > 326 $$$$ 321502 CML DOM 09261310112D 22 25 0 0 0 0 0 0 0 0999 V2000 0.7500 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3371 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3371 3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7636 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7636 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9772 3.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8204 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3475 3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5610 4.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0339 6.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4042 5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6177 6.5268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 321502 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H9Cl2NOS > 346 $$$$ 295300 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 1.7852 0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 2.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0184 1.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0184 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6693 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8634 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1651 -0.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 -2.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0100 -1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 -4.2279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 -5.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5534 -5.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 -4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7000 -3.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5450 -5.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8942 -6.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -6.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 295300 > October 2011 > DTP/NCI DIS export via PP > 64261-47-8 > Consistent with Molecular Formula > C20H18N4O > 330 $$$$ 319012 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9731 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -4.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 319012 > October 2011 > DTP/NCI DIS export via PP > 33371-02-7 > Consistent with Molecular Formula > C16H23N3O4 > 321 $$$$ 326422 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -5.2721 -0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 -1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 -0.5477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 1.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 1.8394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 4.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -2.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -1.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6964 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 326422 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H18N4O2S > 306 $$$$ 331968 CML DOM 09261310112D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.8549 6.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 5.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 4.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 6.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 5.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 4.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 3.3810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 5.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 3.8445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 2.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 6.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 5.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 7.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7483 8.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2754 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1187 7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 10.0914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3322 8.8712 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 M END > 331968 > October 2011 > DTP/NCI DIS export via PP > 52837-65-7 > Consistent with Molecular Formula > C16H10Cl2N2 > 301 $$$$ 343549 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 3.3127 4.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -0.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 2.1463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 3.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 -0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3173 2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3173 -0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0673 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 1.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5673 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5673 -0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5673 2.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0673 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 343549 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H27NO2 > 301 > 1-Oxa-4-azaspiro[4.5]decane, 4-[4-(1,1-dimethylethyl)benzoyl]- $$$$ 366801 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 3.0035 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 2.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 1.6249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -2.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3091 -3.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0592 -4.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5592 -4.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5591 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3091 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8091 -3.6425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1365 1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 3.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6037 2.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -1.0445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -3.6426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 366801 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H21ClN4O > 333 $$$$ 145992 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 2.9731 -3.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8702 1.6005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 145992 > October 2011 > DTP/NCI DIS export via PP > 50508-27-5 > Consistent with Molecular Formula > C12H13ClN2O5 > 301 $$$$ 369986 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 3.9106 -14.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -13.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -13.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -11.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -11.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -11.0257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 -8.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -8.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -7.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -7.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -4.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -2.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3046 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7780 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 1.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -6.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -3.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 -2.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 0.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END > 369986 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H19N7O2 > 329 $$$$ 300289 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 2.7477 9.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 9.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3794 9.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 8.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 8.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 8.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8060 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 7.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 7.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8060 7.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3794 7.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 5.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 5.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 5.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 7.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 4.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 9.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4977 8.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 3.2360 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0023 3.2360 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2477 1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2477 7.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 8.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 21 1 22 -1 M END > 300289 > October 2011 > DTP/NCI DIS export via PP > 54824-20-3 > Consistent with Molecular Formula > C18H17N3O4 > 339 > Pinafide > 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-nitro-2-[2-(1-pyrrolidinyl)ethyl]- $$$$ 329250 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7523 6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 6.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 3.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 4.0715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 6.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 6.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 7.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 7.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9041 6.5841 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 7.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9041 9.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 10.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 10.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 5.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 6.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9041 11.7802 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1541 13.0793 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.4041 11.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 15 2 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 329250 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H9ClN4O3S > 349 $$$$ 299119 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.0005 9.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 7.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 8.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 6.1242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 7.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 8.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 6.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 7.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 7.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 7.9642 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 5.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 5.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 3.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 7.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 4.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 9.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 4.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 7.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 M END > 299119 > October 2011 > DTP/NCI DIS export via PP > 31209-24-2 > Consistent with Molecular Formula > C12H16N4O2S2 > 312 $$$$ 319424 CML DOM 09261310112D 20 21 0 0 0 0 0 0 0 0999 V2000 0.9638 1.9952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 3.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 0.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 3.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 0.7816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6245 2.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0774 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9385 -1.7904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3209 1.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1820 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 2.8799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5302 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6691 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7738 -0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4856 0.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > 319424 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H4F5N3OS > 309 $$$$ 326757 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 M END > 326757 > October 2011 > DTP/NCI DIS export via PP > 15517-46-1 > Consistent with Molecular Formula > C20H14O4 > 318 $$$$ 332670 CML DOM 09261310112D 24 28 0 0 0 0 0 0 0 0999 V2000 0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 5.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 3.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 1.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 332670 > October 2011 > DTP/NCI DIS export via PP > 24293-67-2 > Consistent with Molecular Formula > C21H14N2O > 310 $$$$ 343550 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.3115 0.1177 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 2.3531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 1.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.5264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 2.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -2.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 -1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 3 0 0 0 0 M END > 343550 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9BrN4S > 309 $$$$ 371765 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 1.2454 6.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 7.2358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 4.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 6.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 5.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 7.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 9.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7214 7.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 7.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1943 9.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9349 8.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 9.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4078 10.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7818 10.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5646 11.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2736 10.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0318 12.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 6.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 4.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 4.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 6.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 7.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 7.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 4.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 7.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 371765 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H14N6O > 318 $$$$ 201868 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -12.7159 6.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3140 6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6130 5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6130 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3140 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 201868 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18N4O > 318 $$$$ 372287 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 1.5000 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 2.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4554 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7544 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7544 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 6.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0535 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.3525 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.0535 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 372287 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13N3O5 > 339 $$$$ 111118 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 4.2721 5.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 111118 > October 2011 > DTP/NCI DIS export via PP > 24455-29-6 > Consistent with Molecular Formula > C13H8Cl2S3 > 331 $$$$ 338578 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 0.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 338578 > October 2011 > DTP/NCI DIS export via PP > 55119-42-1 > Consistent with Molecular Formula > C18H14N4O2 > 318 $$$$ 378717 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 -1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 -3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -3.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3359 -6.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7062 -5.7109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -8.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1791 -7.8128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 -5.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9197 -6.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 -8.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 M END > 378717 > October 2011 > DTP/NCI DIS export via PP > 85380-92-3 > Consistent with Molecular Formula > C17H19NO2S2 > 333 $$$$ 630602 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 M END > 630602 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H21NO3 > 347 > 1-Piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl- methylene)-, ethyl ester $$$$ 660151 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1979 2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 2.7703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1533 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1570 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 0.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -2.8217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1902 -3.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0803 -4.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0434 -2.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1581 -3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5847 -2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0767 -5.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6094 -5.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 3 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 660151 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H17N2O3P > 304 > Diethyl 2-phosphono-3-(3-indole)acrylonitrile $$$$ 12666 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8896 2.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 9.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2629 10.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 8.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 9.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2629 7.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 8.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 4.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 4.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 2.2846 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 3.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 0.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 5.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 7.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 8.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8609 10.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8609 11.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1600 9.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 12666 > October 2011 > DTP/NCI DIS export via PP > 5410-68-4 > Consistent with Molecular Formula > C14H13AsN2O5 > 364 > ANTINEOPLASTIC-12666 $$$$ 24113 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -6.7697 -9.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 24113 > October 2011 > DTP/NCI DIS export via PP > 5459-31-4 > Consistent with Molecular Formula > C21H21ClN2S > 369 $$$$ 46385 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 6.2207 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8272 -9.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -4.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -6.7381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1270 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 -8.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1355 -8.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1355 -10.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7089 -10.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2491 -13.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2454 -12.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3490 -11.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3490 -7.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 11 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 46385 > October 2011 > DTP/NCI DIS export via PP > 13153-28-1 > Consistent with Molecular Formula > C16H18N6O4S > 390 $$$$ 70799 CML DOM 09261310112D 31 34 0 0 0 0 0 0 0 0999 V2000 -7.2204 -11.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 -8.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -6.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -8.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -5.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -6.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -5.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 -5.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -7.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -7.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 -7.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -8.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2204 -8.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5194 -7.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8184 -8.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -9.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2204 -9.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8184 -9.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 -10.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5194 -10.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1175 -10.4905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4165 -9.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4213 -5.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2204 -6.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 -4.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 -4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 -4.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -3.7885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -2.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 12 2 1 6 0 0 0 13 3 1 1 0 0 0 11 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 1 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 1 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 70799 > October 2011 > DTP/NCI DIS export via PP > 2302-49-0 > Consistent with Molecular Formula > C22H36N2O3 > 377 $$$$ 84126 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.8288 4.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 6.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 2.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 7.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 2.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 2.9191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 -1.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 5.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 0.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 7.3240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7270 7.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 5.4834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -1.6826 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 -3.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 -0.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 84126 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H12AsN5O4S > 385 > ANTINEOPLASTIC-84126 $$$$ 91397 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 -6.7697 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -10.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -13.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -15.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -10.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -13.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 91397 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H25ClN2O2 > 397 $$$$ 116709 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 116709 > October 2011 > DTP/NCI DIS export via PP > 34950-20-4 > Consistent with Molecular Formula > C24H19NO2 > 353 $$$$ 379538 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.9311 -10.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -12.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -8.6275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -10.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -13.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -8.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -10.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -12.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 -9.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -7.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -13.0947 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -10.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 -7.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 -10.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 -9.3447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -12.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 11 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 19 20 3 0 0 0 0 M END > 379538 > October 2011 > DTP/NCI DIS export via PP > 79220-60-3 > Consistent with Molecular Formula > C13H10ClN5S > 304 $$$$ 631160 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 4.1639 7.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 7.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 5.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 6.4485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 7.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 9.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 10.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7493 9.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5405 8.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6195 7.0152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2566 5.5598 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0614 7.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 9.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 5.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 5.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 3.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 4.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 631160 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11N7O2S > 317 > Pyridine, 3-[4-methyl-5-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- 4H-1,2,4-triazol-3-yl]- $$$$ 3323 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 0.4601 -5.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -5.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -5.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -7.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -7.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -8.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -9.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -10.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -10.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -11.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -11.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -12.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -9.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -10.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -10.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -11.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -11.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -12.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -12.7031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -11.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -14.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -9.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -3.7030 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8389 -2.9531 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7592 -2.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -12.7030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -11.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 23 1 24 -1 M END > 3323 > October 2011 > DTP/NCI DIS export via PP > 5327-39-9 > Consistent with Molecular Formula > C23H25N3O2 > 375 $$$$ 13316 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 3.5221 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 M END > 13316 > October 2011 > DTP/NCI DIS export via PP > 5428-80-8 > Consistent with Molecular Formula > C21H21ClN2O > 353 > (2-(4-chlorophenyl)quinolin-4-yl)(piperidin-2-yl)methanol $$$$ 29200 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 12.0663 -4.3995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 29200 > October 2011 > DTP/NCI DIS export via PP > 1525-17-3 > Consistent with Molecular Formula > C17H13F2N5O2 > 357 $$$$ 49852 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.2721 -6.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -8.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 4 14 1 15 -1 20 1 21 -1 M END > 49852 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H9AsN2O8 > 384 > ANTINEOPLASTIC-49852 $$$$ 73053 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.6230 -1.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 -6.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 -1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -5.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -6.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 -5.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -6.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -7.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -7.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -8.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 -7.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7336 -8.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -10.8370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 -12.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -11.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -9.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -10.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3317 -5.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 -6.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3317 -8.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 -7.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 -3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 M END > 73053 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H17NO3.H2O4S > 381 $$$$ 89602 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -10.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 89602 > October 2011 > DTP/NCI DIS export via PP > 450-49-7 > Consistent with Molecular Formula > C20H25ClN2O3 > 377 > 1-Piperazineethanol, 4-(4-chlorophenyl)-alpha-[(4- methoxyphenoxy)methyl]- $$$$ 97920 CML DOM 09261310112D 30 36 0 0 0 0 0 0 0 0999 V2000 -0.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -4.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 28 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 M END > 97920 > October 2011 > DTP/NCI DIS export via PP > 6723-16-6 > Consistent with Molecular Formula > C26H24N4 > 393 > Dispiro[1H-perimidine-2(3H),1'-cyclohexane-4',2(3H)-[1H]perimidine] $$$$ 117028 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -11.1423 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 117028 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H20BrN3O > 398 $$$$ 379697 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 0.7500 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 3 0 0 0 0 M END > 379697 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H11ClN4OS > 343 $$$$ 632536 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0750 3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 5.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 5.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 7.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 8.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 5.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 10.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 11.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 11.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 13.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 14.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 14.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 13.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 632536 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H29N3 > 323 > 1,4-Benzenediamine,N-phenyl-N'-(2,2,6,6-tetramethyl-4-piperidinyl)- > Piperidine, 4-(p-anilinoanilino)-2,2,6,6-tetramethyl- $$$$ 5157 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 -12.4119 4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8139 4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0100 4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7110 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3091 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7110 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3091 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0100 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4119 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1129 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1129 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2158 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2158 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6081 4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0100 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4119 0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8139 1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5148 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5148 4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -3.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 5157 > October 2011 > DTP/NCI DIS export via PP > 31589-45-4 > Consistent with Molecular Formula > C22H21NO6 > 395 $$$$ 14974 CML DOM 09261310112D 28 32 0 0 0 0 0 0 0 0999 V2000 5.0463 5.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 7.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 20 23 1 0 0 0 0 M END > 14974 > October 2011 > DTP/NCI DIS export via PP > 1448-22-2 > Consistent with Molecular Formula > C20H28O8 > 396 > GLAUCARUBOL > Glaucarubol $$$$ 31748 CML DOM 09261310112D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2500 -8.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 31748 > October 2011 > DTP/NCI DIS export via PP > 6324-94-3 > Consistent with Molecular Formula > C7H8AsIO4 > 358 > ANTINEOPLASTIC-31748 $$$$ 50650 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -9.5508 7.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9399 5.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9399 4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 6.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 3.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5380 5.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5380 4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6527 6.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9243 9.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0426 7.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4161 9.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0262 7.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1445 6.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 1.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6409 3.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 4.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6408 1.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 3.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 -2.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 50650 > October 2011 > DTP/NCI DIS export via PP > 132-62-7 > Consistent with Molecular Formula > C21H17NO5 > 363 > C.I. 37605 > Naphtol AS-DB > Naphthanil DB > Naphtol AS-BT > Naphthol AS-BT > Naphthol AS-HB > Naphthol AS-DB > Tulathol AS BT > Naphtanilide BT > Hiltonaphthol AS-HB > Hiltonaphthol AS-DB > Amanil Naphthol AS-DB > C.I. Azoic Coupling Component 16 > 3-Dibenzofurancarboxamide, N-(2,5-dimethoxyphenyl)-2-hydroxy- > 3-Dibenzofurancarboxanilide, 2-hydroxy-2',5'-dimethoxy- $$$$ 76350 CML DOM 09261310112D 29 31 0 0 0 0 0 0 0 0999 V2000 -9.6927 3.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6927 -1.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1562 2.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5828 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8818 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1809 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5828 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1809 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1562 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8818 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 -4.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -6.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 76350 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H22N2O6 > 398 $$$$ 91340 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 10.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 91340 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H22Cl2N2O2 > 381 $$$$ 99925 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.5358 8.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 11.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 9.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6282 8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 8.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9829 9.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3490 10.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 10.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 5.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 99925 > October 2011 > DTP/NCI DIS export via PP > 4153-21-3 > Consistent with Molecular Formula > C21H21NO6 > 383 $$$$ 117268 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -13.3654 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 2.3505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -5.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -6.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END > 117268 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H15ClN6O2S > 379 > 4-[4,6-Diamino-2-(4-chlorophenyl)-1,3,5-triazin-1(2H)-yl]benzenesulfonamide $$$$ 401077 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -10.3044 -3.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4143 -5.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 -7.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 -2.4673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -3.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 -3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -6.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 -4.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 -6.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -4.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -2.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8409 -5.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7225 -6.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2143 -6.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8244 -7.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8409 -7.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9428 -9.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4510 -8.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4143 -7.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3576 -3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1440 -2.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7279 -2.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 401077 > October 2011 > DTP/NCI DIS export via PP > 32675-71-1 > Consistent with Molecular Formula > C19H14N2O4 > 334 $$$$ 634396 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 M END > 634396 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H15ClN2O2S > 347 > 2H-1,4-Benzothiazin-3(4H)-one, 2-[2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl]- $$$$ 5836 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 1.3104 -6.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -4.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -3.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -6.3283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -4.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -5.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -5.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -7.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -8.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -8.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -7.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 -8.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -10.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -10.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -10.8284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -9.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -11.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -12.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -6.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 5836 > October 2011 > DTP/NCI DIS export via PP > 6281-67-0 > Consistent with Molecular Formula > C17H18N2O3S2 > 362 > Usaf K-1565 > 1-(6-Sulfo-1-naphthyl)-2-thio-4,4,6-trimethyl dihydropyrimidine > 2(1H)-Pyrimidinethione, 3,4-dihydro-1-(6-sulfo-1-naphthyl)-4,4,6-trimethyl- > 2-Naphthalenesulfonic acid, 5-(2-mercapto-4,4,6-trimethyl-1(4H)-pyrimidinyl)- $$$$ 16437 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 6.4191 -8.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -11.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -10.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 -12.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -9.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 -11.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -7.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -6.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 M END > 16437 > October 2011 > DTP/NCI DIS export via PP > 5449-83-2 > Consistent with Molecular Formula > C24H16O4 > 368 $$$$ 34871 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 4.6202 6.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 8.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 6.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2673 7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2673 6.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 2.6986 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1250 3.4486 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1740 1.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 5.6986 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 8.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 10.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8654 10.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2673 10.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 34871 > October 2011 > DTP/NCI DIS export via PP > 6277-59-4 > Consistent with Molecular Formula > C14H13AsN2O5 > 364 > ANTINEOPLASTIC-34871 $$$$ 50654 CML DOM 09261310112D 30 34 0 0 0 0 0 0 0 0999 V2000 -12.5569 -8.1344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0934 -9.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0934 -11.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4669 -10.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0770 -12.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9751 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1953 -13.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7035 -13.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 50654 > October 2011 > DTP/NCI DIS export via PP > 86-19-1 > Consistent with Molecular Formula > C24H18N2O3 > 382 > Azotol TCH > C.I. 37595 > Brenthol GB > Naphtoelan SG > Naphtol AS-SG > Amarthol AS-SG > Naphthol AS-SG > Tulathol AS-SG > Naphtanilide SG > Cibanaphthol NS > Naphthanilid SR > Naphtol AS-SGLL > Naphtol AS-SG Supra > Naphtanilide SG-S50 > Hiltonaphthol AS-SG > Amanil Naphthol AS-SG > Naphtholate AS-SG Soln. > 11H-Benzo[a]carbazole-3-carboxamide, 2-hydroxy-N-(4-methoxyphenyl)- > 11H-Benzo[a]carbazole-3-carbox-p-anisidide, 2-hydroxy- $$$$ 78846 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 8.3713 3.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 4.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 6.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 6.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4175 3.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1184 2.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7165 2.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7165 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1184 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4175 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5204 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5204 -3.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 -3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 2.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8194 -0.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8194 3.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8194 5.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 2.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1900 1.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8194 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 2.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 4.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 5.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 6.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 78846 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H29N3O3 > 359 $$$$ 91355 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 2.8726 2.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 91355 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H25ClN2O2 > 361 $$$$ 100708 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 8.2500 9.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 8.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 8.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 6.1471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.1471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 100708 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H22F3NO > 385 $$$$ 117987 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 -3.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -3.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -6.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -7.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 117987 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H12O4S > 360 $$$$ 403447 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -11.0209 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4844 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4844 -4.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -3.4614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -1.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2100 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9110 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5090 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9110 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5090 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2100 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6027 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1027 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3527 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8527 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 3 16 1 0 0 0 0 4 19 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 403447 > October 2011 > DTP/NCI DIS export via PP > 7506-09-4 > Consistent with Molecular Formula > C19H20N4 > 304 $$$$ 637153 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 637153 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H15BrO4 > 327 $$$$ 7419 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 -8.2620 -2.3154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 -5.4190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 -0.3972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 -5.4190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 -1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 -2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 -4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 -2.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -3.3191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 0.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 -0.3846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -1.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 7419 > October 2011 > DTP/NCI DIS export via PP > 6284-49-7 > Consistent with Molecular Formula > C13H15Cl5N2O > 393 > N-[2-(Diethylamino)ethyl]-2-chloro-2-(tetrachloro-2,4-cyclopentadien-1-ylidene)acetamide > Acetamide, N-[2-(diethylamino)ethyl]-2-chloro-2-(tetrachloro-2,4-cyclopentadien-1-ylidene)- > WLN: L5YJ AUYGVM2N2&2 BG CG DG EG > Acetamide, 2-chloro-N-[2-(diethylamino)ethyl]-2-(2,3,4,5-tetrachloro-2,5-cyclopentadien-1-ylidene)- $$$$ 16736 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 M END > 16736 > October 2011 > DTP/NCI DIS export via PP > 530-07-4 > Consistent with Molecular Formula > C18H18O8 > 362 > Syringil $$$$ 36317 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 6.7697 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 36317 > October 2011 > DTP/NCI DIS export via PP > 6276-41-1 > Consistent with Molecular Formula > C20H24N4O4 > 384 $$$$ 50688 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.9731 -3.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 50688 > October 2011 > DTP/NCI DIS export via PP > 4273-92-1 > Consistent with Molecular Formula > C19H16ClNO4 > 358 > C.I. 37555 > Sanatol LC > Naphtazol LC > Naphtol AS-LC > Naphthol AS-LC > Naphtanilide LC > Naphtol AS-LCLL > C.I. Azoic Coupling Component 23 > 2-Naphthalenecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy- > 2-Naphthanilide, 4'-chloro-3-hydroxy-2',5'-dimethoxy- $$$$ 80137 CML DOM 09261310112D 31 35 0 0 0 0 0 0 0 0999 V2000 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7765 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8949 3.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2683 2.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8784 3.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9968 5.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5050 4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8949 1.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3702 4.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2519 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 1 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 6 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 1 0 0 0 13 14 1 0 0 0 0 13 30 1 6 0 0 0 14 21 1 1 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 80137 > October 2011 > DTP/NCI DIS export via PP > 482-98-4 > Consistent with Molecular Formula > C22H30N2O4 > 386 > Reserpinediol > Reserpic alcohol $$$$ 91356 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 91356 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H25ClN2O2 > 361 $$$$ 103331 CML DOM 09261310112D 25 26 0 0 0 0 0 0 0 0999 V2000 -15.6599 5.9927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.4062 3.5790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.1927 5.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0359 4.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8398 1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8398 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4099 4.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9017 4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0780 6.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7369 3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4378 4.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7369 1.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4378 1.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1388 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -1.0609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.3109 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -2.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -3.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 -2.5609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 103331 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H20Cl2N4OS > 399 $$$$ 118818 CML DOM 09261310112D 28 32 0 0 0 0 0 0 0 0999 V2000 4.5111 5.4210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7649 5.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 7.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8519 3.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 4.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 4.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 5.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 5.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8519 6.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0097 6.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5097 6.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 5.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2648 5.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0200 3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5200 3.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 2.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 6.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 7.3787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 27 28 3 0 0 0 0 M END > 118818 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H19N3O2 > 369 $$$$ 622608 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -10.3300 -4.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7004 -4.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1733 -6.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1165 -4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6899 -4.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6899 -2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1165 -2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -3.2626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -3.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 -7.8860 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 622608 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H11N3OS2.BrH > 322 > 1,2,4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino]- N,N-dimethyl-, monohydrobromide $$$$ 637317 CML DOM 09261310112D 19 19 0 0 0 0 0 0 0 0999 V2000 -7.4192 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -6.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -9.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 3 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 637317 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H15BrNO3P > 344 $$$$ 9032 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 1.3787 -5.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -3.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -4.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -5.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -7.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -7.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -8.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -9.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -9.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -11.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -9.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -10.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -11.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -10.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -9.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 9032 > October 2011 > DTP/NCI DIS export via PP > 632-89-3 > Consistent with Molecular Formula > C25H20N2O > 364 > Urea, tetraphenyl- > Urea, tetraphenyl- $$$$ 17355 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 -2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 12 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 17355 > October 2011 > DTP/NCI DIS export via PP > 5448-05-5 > Consistent with Molecular Formula > C20H23NO5 > 357 $$$$ 36818 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 36818 > October 2011 > DTP/NCI DIS export via PP > 6266-74-6 > Consistent with Molecular Formula > C19H30N6O2 > 374 $$$$ 57624 CML DOM 09261310112D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.9240 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -11.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5125 -11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -9.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -11.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 57624 > October 2011 > DTP/NCI DIS export via PP > 6942-05-8 > Consistent with Molecular Formula > C22H28N2O4 > 384 $$$$ 81463 CML DOM 09261310112D 33 37 0 0 0 0 0 0 0 0999 V2000 -8.9463 5.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4098 3.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 6.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9463 7.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5564 8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0482 9.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8280 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9299 7.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3198 6.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4217 7.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0318 9.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 16 3 1 1 0 0 0 19 4 1 6 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 21 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 1 0 0 0 24 25 1 0 0 0 0 24 28 1 1 0 0 0 25 31 1 6 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 81463 > October 2011 > DTP/NCI DIS export via PP > 83-60-3 > Consistent with Molecular Formula > C22H28N2O5 > 400 > Reserpic acid > Reserpinolic acid > Yohimban-16-carboxylic acid, 18-hydroxy-11,17-dimethoxy-, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)- > 3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 18.beta.-hydroxy-11,17.alpha.-dimethoxy- $$$$ 91357 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 6.7697 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 91357 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H25ClN2O2 > 361 $$$$ 107679 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -12.2173 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6192 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3202 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3202 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6192 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -5.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5163 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2173 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.9673 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4673 -0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 M END > 107679 > October 2011 > DTP/NCI DIS export via PP > 742-20-1 > Consistent with Molecular Formula > C13H18ClN3O4S2 > 380 > Cyclopenthiazide > Salimid > Su-8341 > Su 8341 > Salimed > Navidrix > Navidrex > Navidreks > Salurilo-C > Ultra-Minzil > Ciba 8341-Su > Cyclometiazid > Cyclopentiazid > Cyclomethiazide > Tsiklometiazid (cyclomethiazide) > 3-Cyclopentylmethyl hydrochlorothiazide deriv > 6-Chloro-3-(cyclopentylmethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide > 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-,1,1-dioxide > WLN: T66 BSWM EM DHJ HG ISZW D1- AL5TJ > 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-, 1,1-dioxide > 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-, 1,1-dioxide > Benesal $$$$ 120289 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 6.8928 4.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 4.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1428 5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 6.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 6.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6428 5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9510 4.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9510 6.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 6.5212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 6.5212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 6.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 4.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 2.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0609 2.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5937 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0646 1.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5318 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5355 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 120289 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14N4O4S2 > 390 > Diethyl 5,5'-benzene-1,4-diylbis(1,2,3-thiadiazole-4-carboxylate) $$$$ 623109 CML DOM 09261310112D 16 17 0 0 0 0 0 0 0 0999 V2000 -8.8187 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.4755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 623109 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H13BrClN5 > 307 $$$$ 637325 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 -7.4192 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.3163 -7.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -6.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -9.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 3 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 637325 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H15N2O5P > 310 $$$$ 11668 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -9.4602 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4602 -1.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1612 -2.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1612 0.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 -1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 -0.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 0.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6564 0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6564 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -2.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -3.6356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -6.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -3.6356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.7592 0.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1612 -3.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 11668 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H14Cl2N6 > 385 > N4,N6-bis(3-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine $$$$ 19061 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 0.3750 2.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 9.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 11.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 11.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 9.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 15 2 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 19 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 19061 > October 2011 > DTP/NCI DIS export via PP > 6971-23-9 > Consistent with Molecular Formula > C18H14Cl2N6 > 385 $$$$ 37627 CML DOM 09261310112D 30 34 0 0 0 0 0 0 0 0999 V2000 -8.7183 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -12.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 25 27 2 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END > 37627 > October 2011 > DTP/NCI DIS export via PP > 82-21-3 > Consistent with Molecular Formula > C26H16O4 > 392 > 1,5-Diphenoxyanthraquinone > WLN: L C666 BV IVJ DOR& KOR > 9,10-Anthracenedione, 1,5-diphenoxy- > Anthraquinone, 1,5-diphenoxy- > 1,5-Difenoxyanthrachinon $$$$ 63680 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 -4.2721 -13.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -17.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -4.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -17.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -17.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -12.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 3 26 1 0 0 0 0 4 11 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 63680 > October 2011 > DTP/NCI DIS export via PP > 17745-24-3 > Consistent with Molecular Formula > C21H24N6O > 376 $$$$ 81915 CML DOM 09261310112D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 11.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 8.4240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 9.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 8.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 6.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 8.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 M END > 81915 > October 2011 > DTP/NCI DIS export via PP > 5096-94-6 > Consistent with Molecular Formula > C10H10BrN5.H2O4S > 378 $$$$ 91368 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 8.0687 8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 13.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 91368 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H25ClN2O3 > 377 $$$$ 111210 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 -6.7697 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -10.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -13.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -15.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -10.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -13.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 111210 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H25ClN2O2 > 397 $$$$ 124818 CML DOM 09261310112D 20 22 0 0 0 0 0 0 0 0999 V2000 -11.2499 -4.8901 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -6.3421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9136 -8.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -7.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -7.3505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -9.7322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6519 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9509 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3528 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3528 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9509 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6519 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -8.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -10.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 -8.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 -6.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 19 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 124818 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H8BrN3OS2 > 354 $$$$ 623638 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9327 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -2.2118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 2.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 4.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 5.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 6.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -3.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -6.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -4.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 M END > 623638 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H22N2O3 > 350 > 1H-Indole-2-acetic acid, .alpha.,1-dimethyl-3- [(6-methyl-3-pyridinyl)-carbonyl]-, ethyl ester $$$$ 651084 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 5.9462 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 3.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 4.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5639 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7207 2.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7774 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1477 3.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3613 4.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 651084 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H17N3O6 > 347 > 1H-Pyrrolo[1,2-a]benzimidazole-5,8-dione, 6-(acetylamino)- 2,3-dihydro-3-[methoxy(acetyloxy)]-7-methyl- $$$$ 11881 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 16 1 0 0 0 0 4 8 1 0 0 0 0 5 16 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 18 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 11881 > October 2011 > DTP/NCI DIS export via PP > 1249-97-4 > Consistent with Molecular Formula > C23H23N3OS > 390 > Benzoylleukomethylene blue > Methylene blue leucobenzoyl > N-Benzoylleucomethylene Blue > Benzoyl leuco methylene blue > 10-Benzoyl-3,7-bis(dimethylamino)phenothiazine > 3,7-Bis(dimethylamino)-10-benzoylphenothiazine > Phenothiazine, 10-benzoyl-3,7-bis(dimethylamino)- > 10H-Phenothiazine-3,7-diamine, 10-benzoyl-N,N,N',N'-tetramethyl- $$$$ 20192 CML DOM 09261310112D 27 26 0 0 0 0 0 0 0 0999 V2000 -2.0787 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 -0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3078 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5812 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9045 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1778 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -4.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -2.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 -1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -1.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 -0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3718 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 1.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 4.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 20192 > October 2011 > DTP/NCI DIS export via PP > 7252-31-5 > Consistent with Molecular Formula > C21H39NO5 > 386 $$$$ 46075 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6196 -5.1290 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6843 -6.3018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2220 -9.3385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -6.1532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -2.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -3.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -4.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -5.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -6.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 -6.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -6.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -8.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -8.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -7.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -9.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -11.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5213 -10.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4565 -12.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -9.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 -8.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -10.1774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 -11.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 18 1 0 0 0 0 3 19 2 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 46075 > October 2011 > DTP/NCI DIS export via PP > 7519-37-1 > Consistent with Molecular Formula > C20H20ClN3O2 > 370 $$$$ 65537 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.1471 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0442 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3433 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3433 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -6.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -8.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > 65537 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H16N4O3S > 356 $$$$ 84100 CML DOM 09261310112D 32 37 0 0 0 0 0 0 0 0999 V2000 -11.9351 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9351 -3.4636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4716 -4.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1353 -4.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6608 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3617 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9598 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3617 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9598 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6608 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2588 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5579 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8569 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2588 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8569 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5579 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0535 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 32 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 17 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 28 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 M END > 84100 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H20N2O2 > 392 $$$$ 91396 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 -5.4707 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3677 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3677 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 91396 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H25ClN2O2 > 397 $$$$ 114414 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.3137 -3.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1954 -4.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -5.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3316 -8.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -8.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1181 -6.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 -6.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3353 -7.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 -8.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 -8.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -8.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -10.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 -10.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 -11.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9239 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4156 -2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0257 -0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3643 3.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7542 1.8492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3839 2.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1245 1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8271 -7.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 M END > 114414 > October 2011 > DTP/NCI DIS export via PP > 32039-48-8 > Consistent with Molecular Formula > C16H15N5O3S > 357 $$$$ 126837 CML DOM 09261310112D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.6250 -7.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -7.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0305 -9.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9947 -10.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5436 -7.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0208 -7.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4719 -10.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9850 -8.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4361 -11.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5794 -6.8248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.7285 -5.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4303 -7.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6152 -5.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 -5.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -6.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -8.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -8.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -6.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 126837 > October 2011 > DTP/NCI DIS export via PP > 21079-01-6 > Consistent with Molecular Formula > C19H21NO6S > 391 $$$$ 131467 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 1.5268 -8.6884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 -9.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -4.6780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -5.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -6.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -3.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -7.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 -6.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -7.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -6.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -7.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 -7.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -8.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -9.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -11.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -11.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -11.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -13.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -13.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -14.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -10.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -11.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -9.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -8.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -6.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -6.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 131467 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H18N2O4 > 386 $$$$ 159566 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -8.8188 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -4.0245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 M END > 159566 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15BrO4 > 351 > 2,5-Cyclohexadiene-1,4-dione, 2-(3-bromo-2,4,6-trimethylphenyl)-3,6-dihydroxy-5-methyl- $$$$ 204665 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 5.5711 2.3505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 204665 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H22ClNO4 > 376 $$$$ 271923 CML DOM 09261310112D 24 24 0 0 0 0 0 0 0 0999 V2000 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.4414 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 8.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 8.0491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9952 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 9.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 271923 > October 2011 > DTP/NCI DIS export via PP > 22982-78-1 > Consistent with Molecular Formula > C14H21N3O2.CH4O3S > 359 > N-[(6-Methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl]propan-2-amine methanesulfonate $$$$ 298892 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.8342 -7.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -9.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -12.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -13.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -9.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -6.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -11.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -14.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -9.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -12.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -13.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -7.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -9.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -7.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -8.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -6.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -9.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -10.6769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -15.9269 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8342 -16.6769 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7639 -16.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -4.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 -2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -5.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -11.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 298892 > October 2011 > DTP/NCI DIS export via PP > 76973-34-7 > Consistent with Molecular Formula > C20H15N5O3 > 373 $$$$ 329065 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.0604 -14.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -15.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 -13.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 -16.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 -14.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 -15.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -13.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -16.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -12.4372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -15.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -10.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -9.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -8.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -7.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -5.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -3.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -5.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -4.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -2.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -3.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -12.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -10.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 -8.9603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -6.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -3.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 -1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 M END > 329065 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H23N3O2S > 369 $$$$ 637578 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 637578 > October 2011 > DTP/NCI DIS export via PP > 118112-10-0 > Consistent with Molecular Formula > C20H15N5 > 325 > ANTINEOPLASTIC-637578 > N-[3-(2-Pyridyl)isoquinolin-1-yl]-2-pyridinecarboxamidine $$$$ 177862 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 3.8617 -0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 5.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6972 -0.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 6.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 2.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7939 5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6756 4.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 1.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9472 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4509 2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9181 2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3816 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9107 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3779 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6972 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 -2.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 -2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 177862 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H21NO4 > 351 $$$$ 60785 CML DOM 09261310112D 28 33 0 0 0 0 0 0 0 0999 V2000 -2.2835 5.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 4.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 6.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 3.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 5.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 4.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 3.9554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 2.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 6.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 5.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 7.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 5.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 7.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 6.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 9.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 10.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2165 6.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 8.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 9.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 11.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 12.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 13.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9816 11.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9816 12.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 9.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 13.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 14.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 M END > 60785 > October 2011 > DTP/NCI DIS export via PP > 22847-86-5 > Consistent with Molecular Formula > C25H33NO > 364 $$$$ 216633 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -5.4940 4.9498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 0.4498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8350 7.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 9.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 9.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 2.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7930 2.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7930 1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 7.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3184 10.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 10.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 11.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 12.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5900 13.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 13.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 3.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 4.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 5.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 5.6998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 7.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 10.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 216633 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16Cl2N4O2 > 391 $$$$ 131616 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 0.9808 -8.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -9.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 -7.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -6.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -7.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 -6.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 -7.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 -8.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -8.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -9.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -11.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 -11.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -11.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -11.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -10.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -10.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -11.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -12.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -12.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -7.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 -5.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -4.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -5.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -4.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -5.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -5.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 M END > 131616 > October 2011 > DTP/NCI DIS export via PP > 18374-18-0 > Consistent with Molecular Formula > C21H26N2O3 > 354 > Isovincamine $$$$ 163639 CML DOM 09261310112D 25 26 0 0 0 0 0 0 0 0999 V2000 -11.2257 -1.8991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.2257 -4.8991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9937 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 -1.8991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 -4.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 -6.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -2.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6276 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9266 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 -4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9266 -4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6276 -4.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -5.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -1.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -3.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -6.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -8.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -1.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -2.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 163639 > October 2011 > DTP/NCI DIS export via PP > 36110-11-9 > Consistent with Molecular Formula > C12H12Cl2N2O7S > 399 $$$$ 214009 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.8212 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 214009 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H19FN4O > 362 $$$$ 275266 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 5.6846 3.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 2.8340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2827 3.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2827 5.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2827 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5817 2.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5817 1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 0.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 3.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4788 3.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7779 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7779 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5817 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 -1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 -3.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 -0.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 -3.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 -5.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2827 -3.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0769 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0769 3.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END > 275266 > October 2011 > DTP/NCI DIS export via PP > 65176-88-7 > Consistent with Molecular Formula > C19H22N2O6 > 374 $$$$ 309401 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.9516 -1.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 -2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 -3.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9195 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -4.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 -4.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4929 -4.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -4.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -5.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1810 -6.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7223 -6.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -5.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -6.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 -6.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0342 -5.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2957 -7.2574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 -3.0328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8370 -7.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2313 -2.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -3.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -8.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -10.7764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 17 2 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 16 23 1 0 0 0 0 19 22 1 0 0 0 0 M END > 309401 > October 2011 > DTP/NCI DIS export via PP > 77681-42-6 > Consistent with Molecular Formula > C17H16N6.2ClH > 377 > 7H-Pyrrolo[3,2-f]quinazoline-1,3-diamine, 7-[(4-aminophenyl)methyl]-, dihydrochloride > 2H-Pyrrolo[3,2-f]quinazoline-2,4(3H)-diamine, 3-[(3-aminophenyl)methyl]-, dihydrochloride $$$$ 338519 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 0.7500 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 3 0 0 0 0 M END > 338519 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H16F3N3 > 355 $$$$ 13487 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 -9.8433 9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 13487 > October 2011 > DTP/NCI DIS export via PP > 5431-11-8 > Consistent with Molecular Formula > C27H26N2 > 379 $$$$ 275428 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -8.9574 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9574 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2564 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5554 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5554 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2564 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0602 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0602 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 -0.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7701 -0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2564 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9574 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8545 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9574 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0602 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2564 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > 275428 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H19N3O3.ClH > 362 > NYBOMYCIN DERIV > Nybomycin deriv. hydrochloride > 2H,4H-Oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione, 8-[(dimethylamino)methyl]-6,11-dimethyl-, monohydrochloride $$$$ 99867 CML DOM 09261310112D 27 31 0 0 0 0 0 0 0 0999 V2000 4.2721 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 -1.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4775 -2.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0594 -5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5266 -5.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9901 -7.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9864 -8.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0557 -6.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5192 -8.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 22 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 99867 > October 2011 > DTP/NCI DIS export via PP > 54807-07-7 > Consistent with Molecular Formula > C20H25N7 > 363 $$$$ 319709 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 3.8810 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8810 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3810 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1310 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1310 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6310 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6310 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3810 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 5.9462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3810 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6310 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3810 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6310 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3810 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6310 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3810 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6310 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 319709 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H25N3S > 352 $$$$ 134137 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 4.2721 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -8.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -9.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -8.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -9.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -10.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -10.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 -8.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 134137 > October 2011 > DTP/NCI DIS export via PP > 65624-36-4 > Consistent with Molecular Formula > C17H13N3O5S > 371 $$$$ 163823 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -16.1615 3.9834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.6663 1.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6663 -1.2666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9407 1.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0590 0.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2644 3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5634 3.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2644 1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5634 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9653 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9653 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8624 3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8624 1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3672 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3672 -0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9407 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4771 2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4771 -2.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 -2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 -1.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -4.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -4.6087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -3.6816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -5.5717 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 163823 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H9ClF3N5O > 356 $$$$ 215721 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.6226 -13.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -7.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 215721 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H10BrClN2O2S > 386 $$$$ 275971 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0023 4.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 6.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 6.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 4.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 6.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 7.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 5.0225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8012 6.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3012 6.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0512 7.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3012 8.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5512 7.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3012 8.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0512 10.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5512 10.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3012 11.4322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 5.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 4.7361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 275971 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H13ClN2O2S2 > 365 $$$$ 310354 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7524 7.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 5.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 7.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 5.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 7.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 5.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 9.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 9.9080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 7.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 8.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4903 9.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 11.0360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 9.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 9.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 3.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 8.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9821 9.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7618 12.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 22 23 1 0 0 0 0 M END > 310354 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H29N3OS > 372 $$$$ 339161 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3260 -2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5396 -0.2403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5433 -1.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7933 -2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5217 -5.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0350 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6451 0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9167 -2.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4085 -2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0186 -0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5104 -0.7279 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.4034 -4.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 -5.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4198 -3.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 -6.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 339161 > October 2011 > DTP/NCI DIS export via PP > 66940-28-1 > Consistent with Molecular Formula > C20H15ClN4O3 > 395 $$$$ 45572 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 -6.0121 -3.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -0.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -1.6995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 -5.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -7.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 -4.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -7.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -6.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -4.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -4.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -5.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -4.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -2.8008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -3.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 -2.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 2.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 M END > 45572 > October 2011 > DTP/NCI DIS export via PP > 6300-36-3 > Consistent with Molecular Formula > C18H18N4O4S > 386 $$$$ 280594 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6186 -6.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 -3.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6315 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -5.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 -5.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0448 -6.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8548 -7.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2123 -9.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2516 -11.1660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7521 -11.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2908 -12.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7510 -11.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4831 -6.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 -8.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 280594 > October 2011 > DTP/NCI DIS export via PP > 61966-08-3 > Consistent with Molecular Formula > C13H17N6O7P > 400 > Triciribine phosphate > TRICIRIBINE PHOSPHATE > 1,5-Dihydro-5-methyl-1-(5-O-phosphono-.beta.-D-ribofuranosyl)-1,4,5,6,8-pentaazaacenaphthylen-3-amine > 1,4,5,6,8-Pentaazaacenaphthalen-3-amine, 1,5-dihydro-5-methyl-1-(5-O-phosphono-.beta.-D-ribofuranosyl)- > 3-Amino-1,5-dihydro-5-methyl-1-.beta.-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylene 5'-(dihydrogen phosphate) > 1,4,5,6,8-Pentaazaacenaphthylen-3-amine, 1,5-dihydro-5-methyl-1-(5-O-phosphono-.beta.-D-ribofuranosyl)- $$$$ 125095 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 0.9240 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8654 12.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 9.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 11.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 11.8995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 125095 > October 2011 > DTP/NCI DIS export via PP > 80789-71-5 > Consistent with Molecular Formula > C18H14FNO5S > 375 $$$$ 622691 CML DOM 09261310112D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4961 2.0705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 2.1649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -0.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 0.3975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 0.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 0.4444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 2.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -2.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -3.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -4.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -1.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 622691 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H11N3OS4 > 317 > Thiourea, [4-(2-furanylmethyl)-5-thioxo-1,2,4-dithiazolidin- 3-ylidene]dimethyl- $$$$ 139168 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 25 26 1 0 0 0 0 M END > 139168 > October 2011 > DTP/NCI DIS export via PP > 76-77-7 > Consistent with Molecular Formula > C22H30O6 > 390 > Neoquassin > Neoquassine > Nigakihemiacetal B > Simalikahemiacetal A > Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy- $$$$ 164991 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -9.8120 -2.8977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6283 -5.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.2455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.2455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3202 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 -3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6936 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1854 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0835 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9652 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0671 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4570 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5917 -0.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 7 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 164991 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H12Cl2N2O2S > 367 $$$$ 216606 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -6.8776 -1.7893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 2.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -3.2445 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -1.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 0.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > 216606 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H13BrFNO3 > 354 $$$$ 289359 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 2.9731 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 3.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -3.8504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 3.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 24 25 3 0 0 0 0 26 27 1 0 0 0 0 M END > 289359 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16N2O5 > 352 $$$$ 317605 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.0245 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 8.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 7.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 7.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 9.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0772 6.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9588 7.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3487 8.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4506 7.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7222 10.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2304 10.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0607 6.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6039 11.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9938 12.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3323 8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8241 8.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 317605 > October 2011 > DTP/NCI DIS export via PP > 34374-22-6 > Consistent with Molecular Formula > C21H22ClN3O > 368 > 11H-Indolo[3,2-c]quinolin-9-amine, 3-chloro-N,N-diethyl-8-methoxy- > 3-Chloro-8-methoxy-9-diethylaminomethyl-11H-indolo[3,2-c]quinoline > 1H-Indolo[3,2-c]quinoline-9-methanamine, 3-chloro-N,N-diethyl-8-methoxy- $$$$ 347463 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.3303 3.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 4.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 6.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 2.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 2.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -3.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 3.5189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 4.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -3.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 4.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -5.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 -6.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -5.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 -3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -3.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 347463 > October 2011 > DTP/NCI DIS export via PP > 60084-12-0 > Consistent with Molecular Formula > C18H15NO5S > 357 $$$$ 56287 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.6226 -7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -6.2745 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 56287 > October 2011 > DTP/NCI DIS export via PP > 7356-33-4 > Consistent with Molecular Formula > C9H7BrClN5O2S > 365 $$$$ 321491 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 -2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 3.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 7.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 321491 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H15ClN2O2S > 383 $$$$ 338042 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > 338042 > October 2011 > DTP/NCI DIS export via PP > 21022-17-3 > Consistent with Molecular Formula > C26H20N2O2 > 392 $$$$ 680495 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -3.1005 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 680495 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H10BrN3 > 312 $$$$ 151721 CML DOM 09261310112D 25 25 0 0 0 0 0 0 0 0999 V2000 -3.8826 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 -1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2063 -1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0880 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2063 -3.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -4.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -6.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 -6.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0787 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -4.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -4.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -6.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -6.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -7.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -7.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 -8.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -4.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -1.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 151721 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H26O7 > 354 $$$$ 166637 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.7598 -7.6331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 -10.0601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 -6.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 -8.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -4.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 2.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 0.1557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -6.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 -8.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -5.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -7.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -3.1040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -5.5310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.4358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 166637 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H14Cl2F3N5O > 384 $$$$ 217697 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 2.2272 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7306 5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6948 4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 M END > 217697 > October 2011 > DTP/NCI DIS export via PP > 41208-07-5 > Consistent with Molecular Formula > C25H30N2 > 359 > Quinoline, 6,6'-methylenebis[1,2-dihydro-2,2,4-trimethyl]- > Quinoline, 6,6'-methylenebis[1,2-dihydro-2,2,4-trimethyl- $$$$ 292140 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.3545 4.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 3.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 7.9409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 5.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 2.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 1.0592 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 7.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 4.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 3.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 9.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 7.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 9.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 11.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 7.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 6.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 10.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 8.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 10.1703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 8.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 11.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 10.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 12.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 13.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 12.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 13.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 11.7760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 10 2 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 292140 > October 2011 > DTP/NCI DIS export via PP > 61262-43-9 > Consistent with Molecular Formula > C17H10Cl2N4O2 > 373 $$$$ 319435 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -8.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.9461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -12.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -12.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 3 0 0 0 0 M END > 319435 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H17N3O3S > 367 $$$$ 350187 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 3.5196 2.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 2.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 0.7981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 1.5481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 -0.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3677 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3677 -3.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1177 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1177 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6177 0.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6177 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3677 -3.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3677 -0.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8677 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6177 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6177 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1177 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1177 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8677 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 2.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 -3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END > 350187 > October 2011 > DTP/NCI DIS export via PP > 76105-55-0 > Consistent with Molecular Formula > C16H25N2O5PS > 388 $$$$ 88600 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2745 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 11.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 10.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 10.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 M END > 88600 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H21ClN2O2S > 377 $$$$ 345845 CML DOM 09261310112D 28 32 0 0 0 0 0 0 0 0999 V2000 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 345845 > October 2011 > DTP/NCI DIS export via PP > 71993-16-3 > Consistent with Molecular Formula > C24H20N4 > 364 $$$$ 37219 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 37219 > October 2011 > DTP/NCI DIS export via PP > 7151-10-2 > Consistent with Molecular Formula > C24H22O3 > 358 $$$$ 4292 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7568 4.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4578 3.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0559 3.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4578 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0559 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7568 1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3549 4.4731 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -18.6540 3.7231 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -17.3549 5.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 2.9731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0312 1.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0312 4.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 23 2 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 16 20 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > 4292 > October 2011 > DTP/NCI DIS export via PP > 5397-96-6 > Consistent with Molecular Formula > C19H12N2O3S2 > 380 > 1-(Naphthalen-2-yl)-2-(6-nitrobenzo[d]thiazol-2-ylthio)ethanone $$$$ 151888 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 -7.8623 11.8821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1613 14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4604 14.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1613 12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4604 11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7594 14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4604 10.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8623 10.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1613 9.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7594 12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0585 14.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0585 16.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3575 17.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 9.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 5.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 151888 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H30N2O > 375 $$$$ 191454 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 2.0490 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 -3.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -3.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -4.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 191454 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H17NO5 > 363 $$$$ 250429 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 -1.9580 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 3.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -0.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -2.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -2.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 2.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 250429 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H28O6 > 364 > DODECAHYDRO-8''-HYDROXY-1'',6''-DIMETHYLDISPIRO[FURAN-3(2H),2'(5'H)-FURAN-5',5''-[5H-1,4A](METHANOXYMETHANO)NAPHTHALEN]-2,9''-DIONE $$$$ 292923 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.7722 9.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 7.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 8.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 2.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 2.9615 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 5.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 292923 > October 2011 > DTP/NCI DIS export via PP > 55171-63-6 > Consistent with Molecular Formula > C18H12BrNO3 > 370 $$$$ 319994 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 14.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 14.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 15.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 14.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4755 15.3139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 16.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 16.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 6.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 11.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 12.7159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 15 27 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 319994 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18N6O2 > 362 $$$$ 350625 CML DOM 09261310112D 29 33 0 0 0 0 0 0 0 0999 V2000 -4.5244 -9.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 -8.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 -10.5501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -8.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -10.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -6.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -7.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -10.8365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -10.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -8.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -13.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -10.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -7.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -12.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -14.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -10.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -8.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -15.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -13.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -14.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -12.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -15.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -7.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -5.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -5.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 350625 > October 2011 > DTP/NCI DIS export via PP > 41276-02-2 > Consistent with Molecular Formula > C24H26N4O > 387 $$$$ 106231 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.7646 -8.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -4.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -5.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -5.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -6.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -8.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -6.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -7.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -6.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -4.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -11.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -12.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -9.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -9.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -11.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -7.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -7.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 -10.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2646 -8.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 -5.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 -6.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 -5.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -8.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -9.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -8.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 -3.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 106231 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H24N2O2 > 360 $$$$ 407628 CML DOM 09261310112D 23 26 0 0 0 0 0 0 0 0999 V2000 4.9216 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 407628 > October 2011 > DTP/NCI DIS export via PP > 7499-60-7 > Consistent with Molecular Formula > C20H14O3 > 302 > 1-Pyrenebutanoic acid, .gamma.-oxo- > 1-Pyrenebutyric acid, .gamma.-oxo- $$$$ 88916 CML DOM 09261310112D 29 33 0 0 0 0 0 0 0 0999 V2000 -8.2540 -14.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -11.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -8.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 -10.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -2.8961 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -4.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 -4.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -5.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -6.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -7.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -7.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -7.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 -8.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -9.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -9.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -9.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 -10.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2069 -10.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6707 -10.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6863 -11.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 -11.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 -12.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 -13.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -12.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 -13.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 -9.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -6.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 17 2 1 6 0 0 0 18 3 1 1 0 0 0 16 4 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 1 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 1 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 88916 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H31NOS > 370 > 10,13-dimethyl-17-(2-methyl-1,3-thiazol-4-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one $$$$ 62685 CML DOM 09261310112D 21 22 0 0 0 0 0 0 0 0999 V2000 -8.3873 -5.7570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -8.7570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -5.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -6.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -3.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -4.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -5.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 -6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 -8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 -8.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3873 -8.7570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1373 -7.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6863 -9.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6373 -10.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -5.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -4.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 -6.7795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 62685 > October 2011 > DTP/NCI DIS export via PP > 7253-04-5 > Consistent with Molecular Formula > C10H6Cl2N2O6S > 353 $$$$ 154389 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.8726 1.9755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -7.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 M END > 154389 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H10Cl4N2 > 396 $$$$ 201863 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -16.3385 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 201863 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H17Cl2NO > 370 > N-[1-(Biphenyl-4-yl)ethyl]-3,4-dichlorobenzamide $$$$ 263220 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 1.2990 3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 263220 > October 2011 > DTP/NCI DIS export via PP > 1824-50-6 > Consistent with Molecular Formula > C14H14ClN3O4S2 > 388 > Behyd > Su-6227 > Benzylhydrochlorothiazide > 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-(phenylmethyl)-, 1,1-dioxide > 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-benzyl-6-chloro-3,4-dihydro-, 1,1-dioxide $$$$ 293962 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.8218 -4.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -4.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0228 -8.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -12.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -7.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -4.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -8.5546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -10.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -13.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -8.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -12.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -7.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -7.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -9.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -8.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -14.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -9.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 -8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 -7.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 293962 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H27N5O2S > 366 $$$$ 320218 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 5.4036 8.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 6.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1979 8.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8988 7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 5.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4969 7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8988 5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 5.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 3.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4969 5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1979 5.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 5.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 7.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 7.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 9.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 9.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0017 5.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5998 5.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1979 3.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7959 8.0720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.7959 9.5720 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.0950 7.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 5 1 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 19 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 26 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M CHG 2 27 1 28 -1 M END > 320218 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H20N4O3 > 388 $$$$ 354261 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 -7.1627 -1.9087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1627 -3.4087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -1.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -1.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7398 -4.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -1.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 -6.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -4.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 -5.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -2.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0077 -4.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 -5.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3763 -4.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2195 -5.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4330 -6.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8033 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9601 -4.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7466 -3.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -6.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -6.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -4.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -5.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -3.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -7.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -9.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 8 4 1 1 0 0 0 11 5 1 1 0 0 0 9 6 1 6 0 0 0 16 7 1 6 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 354261 > October 2011 > DTP/NCI DIS export via PP > 67367-19-5 > Consistent with Molecular Formula > C19H21N3O4 > 355 $$$$ 102314 CML DOM 09261310112D 26 33 0 0 0 0 0 0 0 0999 V2000 0.4182 1.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7103 11.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 14.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 14.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1002 13.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 14.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 13.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 14.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 12.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 12.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 12.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 12.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 6.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 7.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 4.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 4.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 3.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 2.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 6.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 4.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 2.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 7.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 9.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 10.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 11.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 102314 > October 2011 > DTP/NCI DIS export via PP > 5146-81-6 > Consistent with Molecular Formula > C22H30O4 > 358 $$$$ 32984 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.7518 -6.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -8.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -4.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -4.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -3.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -5.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -7.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 -7.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -8.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -9.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 -10.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -7.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -10.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -11.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 -11.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -10.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -8.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -2.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0740 -10.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -12.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 -13.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8024 -13.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 -9.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 32984 > October 2011 > DTP/NCI DIS export via PP > 482-74-6 > Consistent with Molecular Formula > C21H23NO5 > 369 > Cryptopin > CRYPTOPINE > Kryptopine > Cryptopine > Kryptocavin > Cryptocavine > Benzo[e]-1,3-dioxolo[4,5-l][2]benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9,10-dimethoxy-5-methyl- > Benzo[e]-1,3-dioxolo[4,5-l][2]benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9,10-dimethoxy-5-methyl- $$$$ 110300 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 -12.4890 -9.6753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2755 -11.7772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -5.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -3.5436 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -5.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -5.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 -5.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -7.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 -7.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -8.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -3.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -4.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -5.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1187 -10.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4927 -10.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7427 -12.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3528 -13.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8197 -9.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8197 -8.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1187 -7.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -5.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -3.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -5.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -4.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 12 2 0 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 110300 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14N4O2S2 > 358 $$$$ 163443 CML DOM 09261310112D 30 34 0 0 0 0 0 0 0 0999 V2000 -8.9259 -7.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -3.7178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 2.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 -4.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 -5.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 -4.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3857 -5.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3894 -6.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -6.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4550 -6.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -6.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -4.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -5.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -4.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -6.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4587 -7.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -2.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 -8.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -2.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -2.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 M END > 163443 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H22N2O2 > 394 $$$$ 156565 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -9.3678 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 156565 > October 2011 > DTP/NCI DIS export via PP > 71335-86-9 > Consistent with Molecular Formula > C22H17NO4 > 359 $$$$ 204262 CML DOM 09261310112D 25 26 0 0 0 0 0 0 0 0999 V2000 -14.8470 -8.8724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.8828 -7.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4056 -7.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3958 -6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8730 -6.0534 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.4414 -6.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4316 -5.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9544 -5.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5130 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5489 -3.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -3.3876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9902 -4.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -4.2761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -5.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -6.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -7.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 204262 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H15Cl2N3O2S > 396 $$$$ 270071 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -11.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -8.6297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -11.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 -9.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 -11.1423 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 -12.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 -9.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6563 -12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6563 -9.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1563 -12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1563 -9.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9063 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1563 -9.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4063 -8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -12.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 -11.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9064 -13.7404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4063 -11.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6563 -9.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 270071 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H17N5O3S2 > 391 $$$$ 295486 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 M END > 295486 > October 2011 > DTP/NCI DIS export via PP > 52736-85-3 > Consistent with Molecular Formula > C22H15ClN2O > 359 > Naphtho[1,2-b]phenazin-5(8H)-one, 6-chloro-8-ethyl- $$$$ 325014 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 -9.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5568 -6.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1375 -3.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -2.4200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 -3.3086 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4077 -7.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 -5.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 17 1 1 0 0 0 12 2 1 1 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 6 5 1 1 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 15 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 6 0 0 0 14 21 1 0 0 0 0 14 24 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 325014 > October 2011 > DTP/NCI DIS export via PP > 72615-20-4 > Consistent with Molecular Formula > C14H20Cl2N2O6 > 383 > BACTOBOLIN > BACTOBOLIN > Bactobolin > Propanamide, 2-amino-N-[3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl]- > Propanamide, 2-amino-N-[3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl]-, [3S-[3.alpha.,4.alpha.(R*),4a.beta.,5.beta.,6.alpha.]]- > Propanamide, 2-amino-N-[3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl-, (3S-(3.alpha.,4.alpha.(R*),4a.beta.,5.beta.,6.alpha.))- $$$$ 359472 CML DOM 09261310112D 27 29 0 0 0 0 0 0 0 0999 V2000 1.5736 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 359472 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H19N5O2 > 361 $$$$ 116702 CML DOM 09261310112D 28 32 0 0 0 0 0 0 0 0999 V2000 3.5416 -6.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -6.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -8.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -11.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 -8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -11.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8786 -8.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7603 -9.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -11.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1502 -11.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -12.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 116702 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H18N2O > 362 $$$$ 54709 CML DOM 09261310112D 27 31 0 0 0 0 0 0 0 0999 V2000 -3.4473 -3.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -7.4966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 -5.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -4.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -6.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9355 -5.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 -6.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9355 -6.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -7.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2345 -7.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5336 -6.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8326 -7.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -9.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2345 -9.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8326 -9.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9355 -9.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5336 -9.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -7.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -9.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -8.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1316 -9.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2345 -6.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -3.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -6.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 54709 > October 2011 > DTP/NCI DIS export via PP > 26013-82-1 > Consistent with Molecular Formula > C24H35NO2 > 370 $$$$ 142335 CML DOM 09261310112D 29 33 0 0 0 0 0 0 0 0999 V2000 -10.1503 -2.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 -6.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -4.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -8.7066 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -6.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -4.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9806 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8623 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4888 1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8787 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2521 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7604 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3675 -4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8310 -5.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9003 -3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8966 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8273 -6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3601 -6.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5262 -4.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6830 -2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 -4.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -4.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -7.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 21 2 0 0 0 0 2 29 1 0 0 0 0 3 28 2 0 0 0 0 3 21 1 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END > 142335 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H15ClN4O > 399 $$$$ 327702 CML DOM 09261310112D 26 30 0 0 0 0 0 0 0 0999 V2000 0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 327702 > October 2011 > DTP/NCI DIS export via PP > 59851-31-9 > Consistent with Molecular Formula > C22H15N3S > 353 $$$$ 367306 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -6.5161 -1.0731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 1.9153 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -2.7953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 -1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.1815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 2.2744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -2.9023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1404 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 367306 > October 2011 > DTP/NCI DIS export via PP > 83121-18-0 > Consistent with Molecular Formula > C14H6Cl2F4N2O2 > 381 $$$$ 622689 CML DOM 09261310112D 17 17 0 0 0 0 0 0 0 0999 V2000 3.8735 3.5762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 3.2643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 1.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 2.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 1.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3946 4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6936 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6936 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3946 1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9927 1.0225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 5.5225 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 622689 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H10ClN3S2.BrH > 353 $$$$ 13294 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 0.8490 -6.0751 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -3.9616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 -6.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 -7.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0654 -12.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0262 -10.1356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 -5.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8300 -7.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 -5.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 -7.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4281 -7.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7271 -7.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7271 -9.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1291 -9.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -6.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4281 -10.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -3.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -5.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -3.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -4.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -9.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -9.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -10.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 -11.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -11.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 -12.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END > 13294 > October 2011 > DTP/NCI DIS export via PP > 5450-03-3 > Consistent with Molecular Formula > C22H15Cl3N2O > 430 $$$$ 59620 CML DOM 09261310112D 36 40 0 0 0 0 0 0 0 0999 V2000 -2.1029 -13.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -10.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 -5.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -8.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -9.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -3.8622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -7.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -7.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -3.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -6.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -6.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -6.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -7.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -6.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -8.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2953 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -8.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -9.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -9.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -10.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -10.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -11.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -11.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 -12.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 -13.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -12.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -13.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -14.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4400 -14.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2914 -15.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0837 -13.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -9.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -5.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 6 0 0 0 20 2 1 6 0 0 0 3 16 2 0 0 0 0 21 4 1 1 0 0 0 19 5 1 6 0 0 0 6 10 2 0 0 0 0 13 7 1 6 0 0 0 14 8 1 6 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 1 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 1 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 59620 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H36O4 > 413 > 16.beta.,17.beta.-(1',2'-Cyclohex-4'-eno)-5.alpha.-androstane-3',12-dione, 3.beta.-hydroxy-5'-methyl-, acetate > (4a,6a,9-trimethyl-6,7-dioxo-2,3,4,4b,5,6b,10,10a,11,11a,11b,12,13,13a- tetradecahydro-1H-indeno[2,1-a]phenanthren-2-yl) acetate $$$$ 107701 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 -10.2629 2.7758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2629 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9639 5.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 -0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 2.7758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 8.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5619 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8610 -1.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5619 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8610 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1600 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1600 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5619 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2629 -1.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 21 2 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 20 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END > 107701 > October 2011 > DTP/NCI DIS export via PP > 20029-36-1 > Consistent with Molecular Formula > C24H21N3O2S > 416 $$$$ 172255 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 10.9027 1.1156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9027 -1.8844 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6037 0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6037 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 2.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3047 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3045 5.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 4.8496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0877 3.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 4.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5668 6.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 2.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -1.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 -4.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 172255 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H23Cl2NO.CH4O3S > 424 > RMI 81182 EF > Clobamine mesylate $$$$ 295358 CML DOM 09261310112D 28 29 0 0 0 0 0 0 0 0999 V2000 -14.7850 -6.0304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -14.1964 -3.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9360 -2.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0474 -4.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3078 -6.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5683 -7.7681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.5264 -1.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6378 -4.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8306 -6.5513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.3773 -2.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7207 1.2254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 2.7255 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 1.2255 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0850 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4946 -1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8246 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9678 -2.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -3.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 7 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 295358 > October 2011 > DTP/NCI DIS export via PP > 74179-81-0 > Consistent with Molecular Formula > C16H18F6N6 > 408 $$$$ 335506 CML DOM 09261310112D 29 30 0 0 0 0 0 0 0 0999 V2000 5.8696 10.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 10.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 8.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 7.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 7.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 8.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 10.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 11.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 9.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 8.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9850 8.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0859 9.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7539 10.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3211 11.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 12.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1713 12.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 14.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 15.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4731 15.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 8.6946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 15.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 15.6328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 14.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 13.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 14.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 17.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 17.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 18.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 335506 > October 2011 > DTP/NCI DIS export via PP > 23256-09-9 > Consistent with Molecular Formula > C18H21ClN2.C4H7NO3 > 418 > Closiramine aceturate > 8-Chloro-11-[2-(dimethylamino)ethyl]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine compound with NSch 12169 > Glycine, N-acetyl-, compd. with 8-chloro-6,11-dihydro-N,N-dimethyl-5H-benzo[5,6]cyclohepta[1,2-b]pyridine-11-ethanamine (1:1) $$$$ 36508 CML DOM 09261310112D 34 40 0 0 0 0 0 0 0 0999 V2000 -0.9116 -7.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -8.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -10.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -10.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -12.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -12.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -7.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -9.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -10.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -11.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -8.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -10.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -7.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -8.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 -9.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -6.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -8.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -7.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -5.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -6.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -4.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 -4.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -3.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 -3.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 -4.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -1.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -1.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -14.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -12.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -7.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 25 1 0 0 0 0 23 27 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 M END > 36508 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H30O8 > 471 > LIMONIN > Limonin $$$$ 73735 CML DOM 09261310112D 36 39 0 0 0 0 0 0 0 0999 V2000 -9.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2500 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > 73735 > October 2011 > DTP/NCI DIS export via PP > 52962-95-5 > Consistent with Molecular Formula > C28H24N2O6 > 485 > B 3845 > Redoxal > Benzoic acid, 2,2'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)diimino]bis- $$$$ 367469 CML DOM 09261310112D 21 23 0 0 0 0 0 0 0 0999 V2000 0.8702 -0.2216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -3.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -5.5992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -4.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -4.7106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -3.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -4.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -2.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -4.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -8.7183 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -6.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 367469 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16ClNO2S3 > 362 $$$$ 661122 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -3.3156 7.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 9.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 10.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 9.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 10.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 9.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 7.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 7.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 11.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 12.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 13.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 7.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 11.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 12.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 11.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 10.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 13.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 13.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 7.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 5.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 4.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 5.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 4.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 3.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 4.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 25 22 1 6 0 0 0 23 24 1 0 0 0 0 23 26 1 1 0 0 0 24 27 1 1 0 0 0 M END > 661122 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H26O5 > 370 > COSTATOLIDE > (-)-Calanolide B $$$$ 13791 CML DOM 09261310112D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8246 2.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0108 7.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 7.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 8.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 5.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 7.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 5.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 5.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 5.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 5.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 5.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 2.3221 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 3.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 5.8096 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8304 5.0596 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4686 7.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 8.0596 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 10.8609 7.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3661 9.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > 13791 > October 2011 > DTP/NCI DIS export via PP > 5430-41-1 > Consistent with Molecular Formula > C12H11As2NO8 > 447 > ANTINEOPLASTIC-13791 $$$$ 70933 CML DOM 09261310112D 29 30 0 0 0 0 0 0 0 0999 V2000 -15.0893 -8.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5941 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8932 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5941 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5941 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5941 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4912 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7903 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7903 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4912 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1431 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3931 -11.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8931 -11.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1431 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6431 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3931 -11.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8931 -11.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6431 -12.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 70933 > October 2011 > DTP/NCI DIS export via PP > 5781-37-3 > Consistent with Molecular Formula > C18H19ClN2.C4H4O4 > 415 > Cycliramine Maleate > Cycliramine maleate > Sch 2544 > Prolergic > 4-(p-Chloro-.alpha.-2-pyridylbenzylidene)-1-methylpiperidine maleate (1:1) > Piperidine, 4-[p-chloro-.alpha.-(2-pyridyl)benzylidene]-1-methyl-, maleate > Pyridine, 2-[(4-chlorophenyl)(1-methyl-4-piperidinylidene)methyl]-, (Z)-2-butenedioate (1:1) > Piperidine, 4-(p-chloro-.alpha.-2-pyridylbenzylidene)-1-methyl-, maleate (1:1) $$$$ 123418 CML DOM 09261310112D 33 38 0 0 0 0 0 0 0 0999 V2000 -1.6632 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 0.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 0.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -1.7900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 1.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 0.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 1.8740 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4052 1.5042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2360 2.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 31 1 32 -1 M END > 123418 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H23N3O7 > 441 $$$$ 201631 CML DOM 09261310112D 31 33 0 0 0 0 0 0 0 0999 V2000 10.4722 0.8252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.7397 0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0387 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0387 -1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7397 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 3.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1464 3.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4685 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2186 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6858 -1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8426 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 7.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 9.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 6.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 5.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 5.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9768 -0.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 -2.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9983 -4.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8005 -2.2803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1416 0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1416 2.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7397 -3.5349 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.4406 -4.2849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.0387 -4.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 24 25 3 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M CHG 2 29 1 30 -1 M END > 201631 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H16N4O5S > 436 $$$$ 305798 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 -11.8995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -13.3995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 -11.8995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.8505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -6.4486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > 305798 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18F6N2O > 404 > Piperidin-2-yl{2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl}methanol $$$$ 337832 CML DOM 09261310112D 30 30 0 0 0 0 0 0 0 0999 V2000 -3.8250 5.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 3.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 6.5663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 5.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 9.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 10.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 10.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 11.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 13.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 11.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 13.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 7.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 5.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 14.3605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1750 15.6595 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4250 14.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 13.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 14.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 11.7771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 11.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2985 11.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 10.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > 337832 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H20N6O3.C2H6O3S > 430 $$$$ 37553 CML DOM 09261310112D 36 40 0 0 0 0 0 0 0 0999 V2000 9.8433 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3384 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 30 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > 37553 > October 2011 > DTP/NCI DIS export via PP > 6954-49-0 > Consistent with Molecular Formula > C30H28N4O2 > 477 $$$$ 80997 CML DOM 09261310112D 38 43 0 0 0 0 0 0 0 0999 V2000 -12.9593 -0.1909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9593 -1.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9390 -3.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 -2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 -5.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -3.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -2.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -4.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6839 -1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1757 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 -5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 -4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0573 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5491 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1592 -1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6510 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5327 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3289 -5.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4308 -3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5327 -2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8207 -5.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9226 -3.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1728 -2.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0160 -4.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2295 -4.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5999 -4.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7567 -2.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5431 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7858 -0.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7024 -6.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -2.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -0.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -3.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -5.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 13 3 1 6 0 0 0 14 4 1 1 0 0 0 12 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 37 1 6 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 1 0 0 0 8 11 1 0 0 0 0 8 38 1 6 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 1 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 1 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 32 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > 80997 > October 2011 > DTP/NCI DIS export via PP > 14000-43-2 > Consistent with Molecular Formula > C30H36N2O3 > 473 > 2,3-(4',3'-Pyrazolo)pregna-4,6-dien-20-one, 11.beta.,17-dihydroxy-6,16.alpha.-dimethyl-2'-phenyl- > Ketone, 1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydro-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenylcyclopenta[7,8]phenanthro[2,3-c]pyrazol-1-yl methyl $$$$ 379388 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 1.5000 3.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2820 2.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2857 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6399 6.4224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7418 5.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7455 4.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7529 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7566 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 7.4261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2127 4.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2164 3.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0537 6.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4240 7.2862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5808 8.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 M END > 379388 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18FN3O2S > 359 $$$$ 665497 CML DOM 09261310112D 27 31 0 0 0 0 0 0 0 0999 V2000 3.6378 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 0.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -2.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2606 0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2606 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7241 -3.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -4.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -6.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -6.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -6.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -4.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -8.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -9.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1331 -6.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4321 -6.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 665497 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H16O7 > 368 > Furo[3',4':5,6]pyrano[2,3-f]-1,3-benzodioxol-8-one, 6,9-dihydro-9-(3,4-dimethoxyphenyl)- $$$$ 30625 CML DOM 09261310112D 32 33 0 0 0 0 0 0 0 0999 V2000 -5.3940 2.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -3.8858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 4.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -3.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 2.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 3.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -0.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 -0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 2.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 2.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 2.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 6 0 0 0 3 22 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 12 5 1 1 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 11 7 1 1 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > 30625 > October 2011 > DTP/NCI DIS export via PP > 303-34-4 > Consistent with Molecular Formula > C21H33NO7 > 411 > NCI-C01478 > LASIOCARPINE > Heliotridine ester with lasiocarpum & angelic acid > WLN: T55 AN CUTJ D1OVXQXQ1 & 1 & Y1 & O1 FOVY1 & U2 > 2-Butenoic acid, 2-methyl-, 7-[[2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, [1S-[1.alpha.(Z),7(2S*,3R*),7a.alpha.]]- > Lasiocarpine $$$$ 85433 CML DOM 09261310112D 22 24 0 0 0 0 0 0 0 0999 V2000 0.6077 -10.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -2.3827 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 -6.8827 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -6.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -6.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -6.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -11.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 -11.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -10.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -9.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -10.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -8.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 -9.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 -8.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -8.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -7.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -6.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -6.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 -3.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 M END > 85433 > October 2011 > DTP/NCI DIS export via PP > 3562-84-3 > Consistent with Molecular Formula > C17H12Br2O3 > 424 > Benzbromarone > L 2214 > L-2214 > Urinorm > Desuric > Exurate > Hipurik > Minuric > MJ 10061 > Normurat > Uricovac > Benzbromaron > L 2214-Labaz > 3,5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone > Methanone, (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)- > Ketone, 3,5-dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl $$$$ 123527 CML DOM 09261310112D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.6014 0.3252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 4.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 3.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -1.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 -3.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 -2.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -2.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 -2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 -4.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -3.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -4.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 0.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -1.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 1.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 21 2 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 123527 > October 2011 > DTP/NCI DIS export via PP > 27486-83-5 > Consistent with Molecular Formula > C26H21NO2S > 412 $$$$ 204232 CML DOM 09261310112D 30 32 0 0 0 0 0 0 0 0999 V2000 -11.3163 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -8.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6740 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -12.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.3163 -13.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.7183 -13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M CHG 4 25 1 26 -1 28 1 29 -1 M END > 204232 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H14N4O6 > 406 > N,N'-bis(3-Nitrophenyl)benzene-1,3-dicarboxamide $$$$ 309874 CML DOM 09261310112D 31 35 0 0 0 0 0 0 0 0999 V2000 -1.2255 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 8.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 10.1891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2700 7.8608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 12.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 11.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 10.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8772 11.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8772 12.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 13.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 7.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 309874 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H23ClN2OS > 447 > 3-Chloro-N-(2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)phenyl)benzo[b]thiophene-2-carboxamide $$$$ 373600 CML DOM 09261310112D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.2273 0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.7190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 4.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 4.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -2.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 -1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 5.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 6.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 7.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 7.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -3.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -5.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -6.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 373600 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H27N3O6S > 401 > Carbamic acid, 1-methylethyl-, (5-methyl-1H,3H-pyrrolo[1,2-c]thiazole-6,7-diyl)bis(methylene) ester, 2,2-dioxide > Carbamic acid, (1-methylethyl)-, (5-methyl-1H,3H-pyrrolo[1,2-c]thiazole-6,7-diyl)bis(methylene) ester, S,S-dioxide $$$$ 37641 CML DOM 09261310112D 38 43 0 0 0 0 0 0 0 0999 V2000 -3.3894 -17.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -13.2574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -10.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 -11.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -5.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -6.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -7.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -6.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -8.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -8.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -9.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -9.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -10.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -10.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -10.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -12.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -11.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -13.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -13.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -14.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -13.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -14.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -16.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 -14.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -15.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 -10.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 -12.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -8.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 -7.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -4.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -5.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -3.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -3.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -3.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -5.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -6.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 16 2 1 6 0 0 0 17 3 1 1 0 0 0 15 4 1 6 0 0 0 5 28 2 0 0 0 0 9 6 1 0 0 0 0 6 8 1 0 0 0 0 10 7 1 6 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 1 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 1 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 1 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 1 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 37641 > October 2011 > DTP/NCI DIS export via PP > 3092-82-8 > Consistent with Molecular Formula > C29H33FO6 > 497 > Tricinolone acetophenonide > Pregn-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16,17-[(1-phenylethylidine)bis(oxy)]-, (11.beta.,16.alpha.)- > Pregn-1,4-diene-3,20-dione, 9-fluoro-11.beta.,16.alpha.,17,21-tetrahydroxy-,cyclic 16,17-acetal with acetophenone $$$$ 103520 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -3.6226 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -16.0245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -4.7745 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 3 25 2 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 103520 > October 2011 > DTP/NCI DIS export via PP > 18814-03-4 > Consistent with Molecular Formula > C17H14Br2N6 > 462 $$$$ 379555 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.2715 10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 5.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 6.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 8.5546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 5.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8218 10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8218 12.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 10.0546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 13.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 12.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 10.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 5.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8218 4.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 8.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 3 0 0 0 0 M END > 379555 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H12ClN3O2S > 358 $$$$ 670283 CML DOM 09261310112D 27 32 0 0 0 0 0 0 0 0999 V2000 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3727 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3727 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2544 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1361 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5627 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5627 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1361 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8617 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1608 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1608 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8617 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4598 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7588 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7588 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4598 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4598 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 M END > 670283 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H24O2 > 356 > 2,2'-Spirobi[2H-benz[f]indene]-5,5'-dione, 1,1',3,3',5,5',6,6',7,7',8,8'-dodecahydro- $$$$ 41148 CML DOM 09261310112D 30 32 0 0 0 0 0 0 0 0999 V2000 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 41148 > October 2011 > DTP/NCI DIS export via PP > 6305-50-6 > Consistent with Molecular Formula > C22H22O8 > 414 $$$$ 89201 CML DOM 09261310112D 32 35 0 0 0 0 0 0 0 0999 V2000 -8.1962 -10.2236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2765 -15.3062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 -13.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 -12.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -9.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 -6.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -8.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -4.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -5.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -5.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -6.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -7.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -7.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -7.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -8.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -8.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -8.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -9.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -9.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -10.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -11.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -10.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1999 -11.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7363 -12.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 -15.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 -14.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 -11.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 -10.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -3.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 15 5 1 6 0 0 0 16 6 1 1 0 0 0 14 7 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 1 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 1 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 M END > 89201 > October 2011 > DTP/NCI DIS export via PP > 2998-57-4 > Consistent with Molecular Formula > C23H31Cl2NO3 > 440 > Estramustine > Leo 275 > RO 21-8837 > ESTRAMUSTINE > Estradiol 3-[bis(2-chloroethyl)carbamate] > 17.beta.-Estradiol 3-[bis(2-chloroethyl)carbamate] > Estra-1,3,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate], (17.beta.)- > Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] > Estradiol, 3-[bis(2-chloroethyl)carbamate] $$$$ 127133 CML DOM 09261310112D 34 38 0 0 0 0 0 0 0 0999 V2000 -1.0245 -3.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -4.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 26 2 0 0 0 0 20 28 2 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 127133 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H18N2O4 > 434 $$$$ 215718 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 11.7370 8.8910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.8484 6.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6993 5.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5879 7.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2898 5.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1784 8.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0293 7.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 7.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 9.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 215718 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H13BrN2O2S > 401 $$$$ 309892 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 14.1737 -1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 4.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4728 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8747 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4481 -1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9265 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1992 3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4728 -3.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8747 -3.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5664 -2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1737 -4.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8247 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0664 -2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 -3.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4481 -3.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7718 -1.1364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2559 5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 0.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9686 2.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 4.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3938 0.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 6 28 1 0 0 0 0 7 14 2 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 19 1 0 0 0 0 14 25 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 20 21 2 0 0 0 0 26 27 3 0 0 0 0 M END > 309892 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H14ClN3O2S > 408 $$$$ 376254 CML DOM 09261310112D 33 36 0 0 0 0 0 0 0 0999 V2000 -7.7341 -6.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2217 -5.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5158 -7.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 -12.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -8.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -9.9308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -9.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -3.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 -4.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -6.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -4.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2119 -6.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -7.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -6.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1138 -7.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4087 -8.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8107 -8.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -7.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4005 -9.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8025 -9.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0974 -10.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4994 -10.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7119 -7.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0068 -8.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6955 -10.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9986 -9.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 -10.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -6.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -2.3991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -3.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -1.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 12 2 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 6 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 M END > 376254 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H21NO8S > 447 > Indeno[1,2-c]isoquinoline-5,11-dione, 6-methyl- 5-(methylsulfonyloxy)-5,6,6a,11a-tetrahydro- 2,3,8-trimethoxy-, cis- $$$$ 41400 CML DOM 09261310112D 32 34 0 0 0 0 0 0 0 0999 V2000 8.5442 7.5000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 6.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 11.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 11.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5442 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 8.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 8.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 10.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 8.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2942 8.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 41400 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H24AsN3O4 > 493 > ANTINEOPLASTIC-41400 $$$$ 107522 CML DOM 09261310112D 33 34 0 0 0 0 0 0 0 0999 V2000 -8.8176 14.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7790 10.4085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1886 3.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5905 3.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8895 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8895 1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5905 0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8895 6.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1886 5.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8895 7.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4876 6.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1886 8.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4876 7.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 18.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9976 19.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 18.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1090 16.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5186 16.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5186 14.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 14.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8176 12.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2204 9.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 11.4345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 8.9932 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5186 11.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6300 9.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8904 7.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1886 9.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 0.8954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6934 1.6454 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9924 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 31 1 32 -1 M END > 107522 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H20Cl2N2O8 > 499 $$$$ 382035 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > 382035 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H22N6O2 > 378 > 2,4-Pyrimidinediamine, 6-ethyl-5-[4-[methyl(phenylmethyl) amino]-3-nitrophenyl]- $$$$ 672865 CML DOM 09261310112D 26 27 0 0 0 0 0 0 0 0999 V2000 -8.9410 -3.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3114 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1546 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6873 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9373 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 -3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -3.7329 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -2.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -3.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -5.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -5.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -6.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 -7.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 -4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5988 -6.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2085 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9094 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6104 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6104 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9094 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2085 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5075 -5.5537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.3114 -5.5537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 3 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 672865 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H16F2NO4P > 367 $$$$ 42199 CML DOM 09261310112D 28 30 0 0 0 0 0 0 0 0999 V2000 6.8312 0.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6090 2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8439 8.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4105 8.0943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8527 6.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9772 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9684 9.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4052 0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4255 1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8879 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9081 2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3705 1.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8127 0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7924 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3300 -0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9833 2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5209 3.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0788 4.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 5.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5615 5.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0036 3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 42199 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H25NO.CH4O3S > 404 $$$$ 89821 CML DOM 09261310112D 29 31 0 0 0 0 0 0 0 0999 V2000 -5.5497 0.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 1.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 -1.3556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 3.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 2.9730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 2.8665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 3.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -3.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 -3.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 2.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -3.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -2.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 5.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 89821 > October 2011 > DTP/NCI DIS export via PP > 2499-43-6 > Consistent with Molecular Formula > C20H27ClN4O3 > 407 $$$$ 128606 CML DOM 09261310112D 33 37 0 0 0 0 0 0 0 0999 V2000 -9.4683 4.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -8.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -3.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -4.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 128606 > October 2011 > DTP/NCI DIS export via PP > 27021-99-4 > Consistent with Molecular Formula > C27H17NO5 > 435 $$$$ 221019 CML DOM 09261310112D 32 36 0 0 0 0 0 0 0 0999 V2000 0.7500 2.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 8.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 8.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 9.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 5.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4344 8.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 12 3 1 6 0 0 0 3 16 1 0 0 0 0 4 5 1 6 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 1 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 6 0 0 0 10 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 221019 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H24O8 > 428 > WORTMANNIN > 2-Oxaandrosta-5,8-dieno[6,5,4-bc]furan-3,7,17-trione, 11-(acetyloxy)-1-(methoxymethyl)-, (1.alpha.,11.alpha.)- $$$$ 311153 CML DOM 09261310112D 33 36 0 0 0 0 0 0 0 0999 V2000 1.1521 10.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 8.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 9.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 7.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 8.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 7.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 6.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 4.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 6.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 8.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 6.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 8.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 6.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 8.0684 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8768 11.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 10.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 12.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 11.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5778 13.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 12.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 4.3996 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5420 11.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 10.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1758 8.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1758 10.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 25 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M CHG 2 18 1 25 -1 M END > 311153 > October 2011 > DTP/NCI DIS export via PP > 81531-60-4 > Consistent with Molecular Formula > C24H28N3O.C2H3O2 > 434 > 9-Hydroxy-2-(2-piperidinylethyl)ellipticinium acetate > 6H-Pyrido[4,3-b]carbazolium, 9-hydroxy-5,11-dimethyl-2-[2-(1-piperidinyl)ethyl]-, acetate $$$$ 379099 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 0.7500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3937 0.5613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1756 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0573 3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0038 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1222 3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4956 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7323 4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1057 3.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2240 4.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8341 6.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9019 0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 3.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9525 7.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 25 2 0 0 0 0 15 16 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 M END > 379099 > October 2011 > DTP/NCI DIS export via PP > 84989-99-1 > Consistent with Molecular Formula > C20H13Cl2NO4 > 402 $$$$ 55691 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 -13.0698 -12.9949 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -12.0760 -4.7123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4520 -6.5160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4941 -4.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6040 -5.9106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 -3.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -2.6299 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 -4.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 -3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -5.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 -4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -5.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -4.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0675 -4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8260 -6.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8223 -7.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1342 -8.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5608 -9.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0195 -9.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3313 -11.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8726 -10.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7579 -11.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6088 -5.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 25 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 55691 > October 2011 > DTP/NCI DIS export via PP > 7713-86-2 > Consistent with Molecular Formula > C18H11Br2N3S2 > 493 > Thiazole, 2,2'-iminobis[4-(4-bromophenyl)- $$$$ 116339 CML DOM 09261310112D 33 38 0 0 0 0 0 0 0 0999 V2000 -10.7175 -10.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 -3.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -4.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -6.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 -4.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -5.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -6.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -4.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 -5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -7.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -7.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 -7.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -7.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 -7.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1194 -7.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4184 -7.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -9.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 -9.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4184 -9.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 -10.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1194 -10.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -5.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0165 -7.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7175 -7.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 -6.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 -4.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 -11.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 -4.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 27 28 1 0 0 0 0 M END > 116339 > October 2011 > DTP/NCI DIS export via PP > 5059-58-5 > Consistent with Molecular Formula > C26H34O7 > 459 $$$$ 601359 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 3.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 -5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 2.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8995 -1.6740 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 601359 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H14BrNO2 > 392 $$$$ 1614 CML DOM 09261310112D 37 40 0 0 0 0 0 0 0 0999 V2000 -3.8733 9.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 4.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 6.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 9.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 7.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 13.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 13.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 13.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 12.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 11.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 10.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 10.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 9.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 10.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 9.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 8.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 8.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 6.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 6.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 5.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 5.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 3.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 5.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 2.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 2.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 7.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 12.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 12.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 8.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 15.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 15.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 17.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 17.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 18.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 22 2 1 6 0 0 0 16 3 1 6 0 0 0 17 4 1 1 0 0 0 5 21 2 0 0 0 0 6 7 1 1 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 1 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 6 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 1 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 1614 > October 2011 > DTP/NCI DIS export via PP > 5399-41-7 > Consistent with Molecular Formula > C27H42O5 > 447 > 3.BETA.-HYDROXY-7,11-DIOXO-4,4,14-TRIMETHYL-5.ALPHA.-CHOLAN-24-OIC ACID $$$$ 53275 CML DOM 09261310112D 32 35 0 0 0 0 0 0 0 0999 V2000 2.0846 0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 3.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 6.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 5.2883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 7.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0721 3.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7730 2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0721 4.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 3.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 5.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 4.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 10.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 9.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 11.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 12.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 10.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 11.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 -1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 6.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 -1.6871 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8686 -3.1643 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5386 -1.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 7.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 7.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 7.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 5.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 28 2 0 0 0 0 3 24 2 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 25 1 26 -1 M END > 53275 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H22N4O5 > 434 $$$$ 105584 CML DOM 09261310112D 30 31 0 0 0 0 0 0 0 0999 V2000 -7.0609 -3.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5563 -5.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0480 -5.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3599 -4.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7302 -3.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8870 -2.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2574 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4141 0.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4709 -2.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0517 -6.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5189 -6.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5226 -7.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9825 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 -7.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 -8.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0562 -8.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 -9.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -3.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 2 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 105584 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H26O9 > 422 $$$$ 136513 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.9492 2.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 5.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 3.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 5.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 3.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 4.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 5.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -2.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -4.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -5.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -6.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -1.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 -5.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 -6.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -0.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -2.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 -0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 M END > 136513 > October 2011 > DTP/NCI DIS export via PP > 22600-28-8 > Consistent with Molecular Formula > C22H18O8 > 410 > DIBENZOYLFURAN DERIV > Furan, 3-piperonyloyl-4-(3,4,5-trimethoxybenzoyl)- $$$$ 234348 CML DOM 09261310112D 29 31 0 0 0 0 0 0 0 0999 V2000 -17.2066 1.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6653 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0919 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1240 0.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5506 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4037 -1.1138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8624 -1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2890 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9808 -2.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8624 -4.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2890 -3.6175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2308 -4.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4808 -2.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2308 -1.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -2.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -2.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -5.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 -6.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -6.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 -8.0636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -14.3534 2.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8303 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4808 -2.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7308 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 M END > 234348 > October 2011 > DTP/NCI DIS export via PP > 54504-70-0 > Consistent with Molecular Formula > C19H21ClN4O5 > 421 > ML 1024 > Theofibrate > 1-(Theophyllin-7-yl)ethyl-2-(2-(p-chlorophenoxy)-2-methylpropionate > 2-(p-Chlorophenoxy)-2-methylpropionic acid 2-(7-theophyllinyl)ethyl ester > Propionic acid, 2-(p-chlorophenoxy)-2-methyl-, 2-(7-theophyllinyl)ethyl ester > Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester > 1-(Theophyllin-7-yl)athyl-2-(2-(p-chlorphenoxy)-2-methylpropionat $$$$ 321496 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.6225 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8976 1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 2.8888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 2.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 1.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -2.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -4.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -3.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 18 2 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 321496 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H31ClN2O > 411 $$$$ 8675 CML DOM 09261310112D 35 36 0 0 0 0 0 0 0 0999 V2000 -9.5950 -14.2500 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -9.5950 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8941 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8941 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1931 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8940 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4921 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8940 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4921 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1931 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7912 -10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0902 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3892 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7912 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0902 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.8941 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1931 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9970 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 31 2 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 1 -1 31 1 M END > 8675 > October 2011 > DTP/NCI DIS export via PP > 2390-59-2 > Consistent with Molecular Formula > C31H42N3.Cl > 492 > C.I. 42600 > Ethyl Violet > Ethyl violet > Basic Violet 4 > Ethyl Violet AX > Ethyl Violet GGA > Shikiso Acid Brilliant Blue 6B > Ethyl Violet (Biological Stain) > Ethanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, chloride > C.I. Basic Violet 4 $$$$ 64876 CML DOM 09261310112D 33 36 0 0 0 0 0 0 0 0999 V2000 -3.5221 13.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 12.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 8.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 14.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 7.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 24 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 5 33 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 64876 > October 2011 > DTP/NCI DIS export via PP > 6958-72-1 > Consistent with Molecular Formula > C25H32Cl2N2O4 > 495 $$$$ 146771 CML DOM 09261310112D 36 40 0 0 0 0 0 0 0 0999 V2000 4.2721 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -5.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5615 -5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5615 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1596 -5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4586 -6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7577 -5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7577 -3.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4587 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1596 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8606 -6.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 27 28 2 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > 146771 > October 2011 > DTP/NCI DIS export via PP > 50440-30-7 > Consistent with Molecular Formula > C27H20N6O3 > 476 > 4-(6-nitroquinolin-4-ylamino)-N-(4-(pyridin-4-yl-amino)phenyl)benzamide $$$$ 603071 CML DOM 09261310112D 27 31 0 0 0 0 0 0 0 0999 V2000 -15.2987 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1656 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8051 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0713 2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7108 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5777 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2173 -0.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4835 2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7432 2.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1230 1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9899 0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7573 1.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5278 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2987 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 -1.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 -0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 2.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -4.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 -3.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1205 -2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -4.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2044 3.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 1 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 M END > 603071 > October 2011 > DTP/NCI DIS export via PP > 91421-43-1 > Consistent with Molecular Formula > C20H17N3O4 > 363 > 9-AC > 9-AMINO-20(S)-CAMPTOTHECIN > 9-AMINO-20-(S)-CAMPTOTHECIN > 9-Amino-20-(S)-camptothecin > 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (S)- $$$$ 5856 CML DOM 09261310112D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.9140 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -5.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -2.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -4.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1555 -5.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8950 -7.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0064 -4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5969 -5.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4855 -7.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3364 -6.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2669 -3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6764 -2.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -4.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -0.5343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 5856 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H20N4O2S2 > 449 $$$$ 57608 CML DOM 09261310112D 28 27 0 0 0 0 0 0 0 0999 V2000 -16.9952 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2942 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6962 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3971 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3971 -1.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0981 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7990 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7990 -1.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -3.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -4.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -2.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -3.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 57608 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H36N2O6 > 401 $$$$ 107582 CML DOM 09261310112D 26 28 0 0 0 0 0 0 0 0999 V2000 -9.7640 -2.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 -3.9823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 -6.9823 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -4.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8739 -4.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5749 -3.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -4.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1822 -5.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6740 -5.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2841 -7.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -6.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8739 -6.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4024 -8.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5749 -6.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9106 -8.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7759 -7.1662 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -14.3860 -8.5365 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -14.6575 -5.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 -2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -1.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5749 -2.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -3.0313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -0.9823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -0.4332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 7 1 0 0 0 0 2 20 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 2 17 1 18 -1 M END > 107582 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H7BrF3N3O4 > 430 $$$$ 156516 CML DOM 09261310112D 30 34 0 0 0 0 0 0 0 0999 V2000 2.0491 -9.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 20 2 0 0 0 0 3 29 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 25 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 M END > 156516 > October 2011 > DTP/NCI DIS export via PP > 13676-91-0 > Consistent with Molecular Formula > C26H16O2S2 > 425 > 1,8-Di(phenylthio)anthraquinone > Anthraquinone, 1,8-bis(phenylthio)- > 1,8-Bis(phenylthio)-9,10-anthracenedione > 9,10-Anthracenedione, 1,8-bis(phenylthio)- $$$$ 280058 CML DOM 09261310112D 31 33 0 0 0 0 0 0 0 0999 V2000 4.9216 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 2.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1270 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6188 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 -1.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2289 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3472 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7207 -0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2416 -1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9738 -2.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9573 -3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4491 -3.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0757 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 280058 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H22O9 > 430 $$$$ 328087 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 -10.0173 -6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -12.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -8.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 18 24 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 21 23 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 M END > 328087 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H17Cl2N3O2 > 414 $$$$ 15910 CML DOM 09261310112D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.7721 -4.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -6.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6692 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -6.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6692 -6.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -7.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -7.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9683 -7.1986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2673 -7.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2183 -8.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -8.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -8.6986 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -10.1986 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 -8.6986 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -5.4976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -3.4486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 15910 > October 2011 > DTP/NCI DIS export via PP > 61719-87-7 > Consistent with Molecular Formula > C10H6Cl6O5S > 451 $$$$ 67436 CML DOM 09261310112D 37 41 0 0 0 0 0 0 0 0999 V2000 9.3983 0.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9717 1.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 1.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -7.9555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.0083 -16.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5336 -13.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2218 -14.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2534 -12.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5524 -13.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9543 -13.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5524 -14.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9544 -14.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8515 -15.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2534 -15.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3563 -8.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3563 -10.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -7.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -10.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -8.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -10.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -4.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2255 -15.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4755 -17.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 2.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 2.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -5.7054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -6.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3563 -5.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6553 -10.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9543 -10.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6553 -12.4554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 27 2 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 5 13 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 67436 > October 2011 > DTP/NCI DIS export via PP > 21696-20-8 > Consistent with Molecular Formula > C26H23ClN6O2 > 487 $$$$ 166375 CML DOM 09261310112D 30 30 0 0 0 0 0 0 0 0999 V2000 -6.7292 -10.7512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 -6.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0283 -7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -8.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0283 -8.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 -9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -11.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -12.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 -11.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -12.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -14.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 -14.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -10.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -10.3259 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -11.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -8.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -10.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6264 -8.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3273 -9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 -6.2512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 -9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 -6.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 -4.7512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 166375 > October 2011 > DTP/NCI DIS export via PP > 57981-56-3 > Consistent with Molecular Formula > C15H25ClN2O.C6H13NO3S > 464 $$$$ 607097 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -6.3093 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -8.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3093 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -7.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -8.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -6.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -8.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -5.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 -6.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -5.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -9.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -11.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -9.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -10.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -9.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -3.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -10.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 18 19 3 0 0 0 0 20 21 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > 607097 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H23N3O4 > 357 > DX-52-1 > (+)-DX 52-1 > Antibiotic DX-52-1 > QUINOCARMYCIN ANALOG > Quinocarmycin analog > 8,11-Iminoazepino[1,2-b]isoquinoline-10-carboxylic acid, 7-cyano-5,7,8,9,10,11,11a,12-octahydro-5-(hydroxymethyl)-4-methoxy-13-methyl-, (5R,7R,8S,10R,11R,11aS)- $$$$ 12865 CML DOM 09261310112D 25 27 0 0 0 0 0 0 0 0999 V2000 -9.1772 2.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4763 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4763 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1772 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8782 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8782 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5792 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5792 2.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7753 -0.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0744 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5792 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 -3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -3.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 -2.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2138 -4.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5493 -4.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 -2.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5075 -3.4904 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -4.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -3.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 22 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 24 25 1 0 0 0 0 M END > 12865 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H24N2O2.BrH > 405 > Quinine, hydrobromide, hydrate > 4-Quinolinemethanol, 6-methoxy-.alpha.-5-vinyl-2-quinuclidinyl hydrobromide $$$$ 58904 CML DOM 09261310112D 33 35 0 0 0 0 0 0 0 0999 V2000 10.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0017 0.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 -3.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7517 1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0017 2.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2995 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2995 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 0.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2517 1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0017 2.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5017 2.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2517 1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5017 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0017 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 58904 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H21N3O5 > 431 $$$$ 107677 CML DOM 09261310112D 30 31 0 0 0 0 0 0 0 0999 V2000 1.8872 -8.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -6.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -8.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -9.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -12.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 -10.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -14.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -15.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -11.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -13.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -15.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -14.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 -11.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -10.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1182 -9.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9211 -11.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 -12.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1826 -13.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8707 -15.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6092 -13.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -10.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -9.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -8.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -7.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 -6.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -6.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 107677 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H24N2.C4H4O4 > 409 > Dimethindene maleate > Dimethindene Malenate > Z 820 > Triten > Su 6518 > Su-6518 > Fenistil > Fenistil-retard > Forhistal maleate > Forthistal maleate > Dimethinden maleate > Dimethpyrindene maleate > 2-[1-[2-[2-(Dimethylamino)ethyl]inden-3-yl]ethyl]pyridine maleate (1:1) > 1H-Indene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-, (Z)-2-butenedioate (1:1) > Pyridine, 2-[1-[2-[2-(dimethylamino)ethyl]inden-3-yl]ethyl]-, maleate (1:1) $$$$ 164676 CML DOM 09261310112D 29 30 0 0 0 0 0 0 0 0999 V2000 11.6328 -1.8174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6365 -0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 0.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5309 -3.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1410 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6456 -4.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9447 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7391 3.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0381 2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4400 2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0381 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4400 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7391 0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4888 -5.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3150 -3.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 -3.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5965 -3.6547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 0.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1410 3.0743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8419 3.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8910 4.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5241 2.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 3.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 3.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 5.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 7.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3371 0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 16 17 3 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 164676 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H25N3O4S > 404 $$$$ 290311 CML DOM 09261310112D 31 34 0 0 0 0 0 0 0 0999 V2000 -7.9242 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4184 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2242 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 0.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 1.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.8765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -3.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 4.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 4.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 290311 > October 2011 > DTP/NCI DIS export via PP > 61589-53-5 > Consistent with Molecular Formula > C27H36N2O2 > 421 $$$$ 328403 CML DOM 09261310112D 32 34 0 0 0 0 0 0 0 0999 V2000 10.7533 2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9260 3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6267 -2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 3.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6400 3.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1024 3.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1025 0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2752 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2752 -1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1025 -2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 3.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -0.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 5.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 5.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4363 -3.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8696 -4.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9260 1.3024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3223 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5459 3.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4951 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 1 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 3 16 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 328403 > October 2011 > DTP/NCI DIS export via PP > 2730-82-7 > Consistent with Molecular Formula > C23H25NO7 > 427 > Acetamide, N-(4-formyl-5,6,7,9-tetrahydro-1,2,3,10- tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- $$$$ 19803 CML DOM 09261310112D 33 36 0 0 0 0 0 0 0 0999 V2000 3.9514 13.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 13.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 14.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 12.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 12.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 12.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 13.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 14.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 10.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 10.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 10.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 12.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 13.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 10.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 12.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 8.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 7.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 8.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 9.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 13.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 9.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 7.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 16.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 10.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 7.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 14.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 9.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 7.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 12.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 4.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 4.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 28 1 0 0 0 0 2 5 2 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 6 11 2 0 0 0 0 7 22 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 11 23 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 21 2 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 M END > 19803 > October 2011 > DTP/NCI DIS export via PP > 17912-87-7 > Consistent with Molecular Formula > C21H20O12 > 464 > MYRICITRIN > Myricitrine > Myricitroside > Rhamnoside,myricetin-3 > Myricetol 3-rhamnoside > Myricetin 3-rhamnoside > Myricetin 3-O-rhamnoside > Myricetin 3-O-L-rhamnoside > Myricetin 3-O-.alpha.-L-rhamnoside > Myricetin 3-O-.alpha.-L-rhamnopyranoside > Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside > 4H-1-Benzopyran-4-one, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- > Myricitrin $$$$ 70931 CML DOM 09261310112D 34 38 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4036 11.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3320 11.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8092 11.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8190 13.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 7 2 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 1 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 6 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 1 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 1 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 70931 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H38O4 > 451 > CELASTROL > Celastrol > 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo- $$$$ 168184 CML DOM 09261310112D 24 24 0 0 0 0 0 0 0 0999 V2000 1.4846 6.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 4.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 6.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 7.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 8.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 7.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 9.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9798 8.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9798 7.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 4.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 4.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 12.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 12.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 11.1532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 11.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 10.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 9.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 4.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 8.6789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 3.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 5.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5779 7.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 23 24 1 0 0 0 0 M END > 168184 > October 2011 > DTP/NCI DIS export via PP > 50866-24-5 > Consistent with Molecular Formula > C12H18N6.2C2H6O3S > 467 $$$$ 196515 CML DOM 09261310112D 38 37 0 0 0 0 0 0 0 0999 V2000 2.2728 -8.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -6.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -9.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 -7.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -7.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 -7.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 -8.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -6.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -5.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -6.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 -9.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 -10.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -8.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -10.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -10.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -9.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -6.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 -6.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 -5.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5889 -4.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -3.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 0.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -0.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -17.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 -17.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 -18.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 -19.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 -15.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 -14.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -17.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 -15.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 1 0 0 0 2 5 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 9 6 1 1 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 6 0 0 0 13 15 1 0 0 0 0 14 18 1 6 0 0 0 15 16 1 6 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > 196515 > October 2011 > DTP/NCI DIS export via PP > 38562-01-5 > Consistent with Molecular Formula > C20H34O5.C4H11NO3 > 476 > 583E > U-14 > U 14583 > Ensaprost > Dinolytic > Zinoprost > Prostalmon F > PGF2.alpha. THAM > Dinoprost tromethamine > Prostaglandin F2.alpha. THAM > Panacelan F tromethamine salt > Enzaprost F compd. with trisamine > Dinoprost compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1) > Prostin F2 alpha, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol(1:1) > 5-Heptenoic acid, 7-[3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-, THAM > Prostaglandin F2.alpha., compd. with 2-amino-2-hydroxymethyl-1,3-propanediol (1:1) > 7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid, tromethamine salt > Prosta-5,13-dien-1-oic acid, (5Z,9.alpha.,11.alpha.,13E,15S)-9,11,15-trihydroxy- compd. with (trimethylolamino)methane > (E,Z)-(1R,2R,3R,5S)-7-[3,5-Dihydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]cyclopentyl]-5-heptenoic acid compound with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)@component of Prostin F2 Alpha, injectable > WLN: L5TJ AQ B2U4VQ C1U1YQ5 DQ &Q1XZ1Q1Q > Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9.alpha.,11.alpha.,13E,15S)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1) $$$$ 335979 CML DOM 09261310112D 34 36 0 0 0 0 0 0 0 0999 V2000 5.4857 6.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 6.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 7.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 4.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6205 2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1059 2.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 3.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9630 1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0420 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3664 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9896 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6385 0.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5861 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2617 -2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 8.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 6.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 6.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7357 7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 8.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 4.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 2.3353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4858 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4858 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 4.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9858 3.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 335979 > October 2011 > DTP/NCI DIS export via PP > 53262-00-3 > Consistent with Molecular Formula > C25H29N3O5 > 452 $$$$ 61610 CML DOM 09261310112D 42 48 0 0 0 0 0 0 0 0999 V2000 -23.4554 -9.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1563 -10.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8573 -9.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8573 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1563 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4554 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3527 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8445 -6.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.6027 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1027 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3527 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3527 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8527 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8527 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3527 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3527 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8527 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -10.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -6.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8527 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1027 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3527 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.7426 -7.3165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -7.3165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3527 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8527 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 40 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 37 38 2 0 0 0 0 37 41 1 0 0 0 0 M END > 61610 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C34H24N6O2 > 549 > 1-N,4-N-bis[3-(1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide $$$$ 260594 CML DOM 09261310112D 38 42 0 0 0 0 0 0 0 0999 V2000 -22.8337 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -24.1327 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -21.5346 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 34 1 0 0 0 0 2 11 2 0 0 0 0 2 17 1 0 0 0 0 3 27 2 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M CHG 2 31 1 32 -1 M END > 260594 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H24N6O3 > 505 > Benzamide, 4-[(1-methyl-6-nitro-4(1H)-quinolinylidene)amino]-N-[4-[(1-methyl-4(1H)-pyridinylidene)amino]phenyl]- > Benzamide, 4-[(1-methyl-6-nitro-4(1H)-quinolinylidene)amino]-N-[4-[(1-methyl-4(1H)-pyridinylidene]amino]phenyl]- $$$$ 268251 CML DOM 09261310112D 41 43 0 0 0 0 0 0 0 0999 V2000 2.0490 -17.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -19.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -19.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -16.7865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 12 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 38 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > 268251 > October 2011 > DTP/NCI DIS export via PP > 67642-36-8 > Consistent with Molecular Formula > C29H49N7O5 > 576 > 4,6-DIDEOXY-4-[[[(14-METHYL-1-OXOPENTADECYL)AMINO]ACETYL]AMINO]-N-1H-PURIN-6-YL-.BETA.-L-GLUCOPYRANOSYLAMINE > .beta.-L-Glucopyranosylamine, 4,6-dideoxy-4-[[[(14-methyl-1-oxopentadecyl)amino]acetyl]amino]-N-1H-purin-6-yl- $$$$ 636717 CML DOM 09261310112D 19 21 0 0 0 0 0 0 0 0999 V2000 7.3165 5.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 2.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 3.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6283 6.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8202 3.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 2.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8202 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 M END > 636717 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H14O2 > 250 $$$$ 645033 CML DOM 09261310112D 25 28 0 0 0 0 0 0 0 0999 V2000 6.3494 5.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 4.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 2.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 3.3152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 4.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 6.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 7.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 9.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 9.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 7.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 8.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 10.9850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9895 5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3599 5.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5734 5.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 7.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 7.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 5.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 5.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 4.0652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0463 8.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 645033 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H15Cl2N5 > 372 > Pyrimidine, 2-[1,5-bis(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]- 1,4,5,6-tetrahydro- $$$$ 203912 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 9.4683 -1.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.6005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -8.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -8.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0664 -7.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.7673 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 203912 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H8Cl4N2O4 > 410 $$$$ 146557 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.0884 -11.4545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -11.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -11.3146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -9.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -2.9400 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -5.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -7.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -8.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -7.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 -5.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -4.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -7.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -6.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -8.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -10.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -5.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -15.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -13.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -15.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -12.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 -15.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 -13.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -10.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -12.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -13.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7034 -7.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -5.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 26 2 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 27 28 2 0 0 0 0 M END > 146557 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H18BrFN2OS > 481 $$$$ 5907 CML DOM 09261310112D 30 32 0 0 0 0 0 0 0 0999 V2000 -12.7159 4.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 -1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 4.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -4.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1178 -3.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6178 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6130 2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8678 -4.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8678 -2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 21 2 0 0 0 0 2 5 1 0 0 0 0 3 21 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 17 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 27 28 2 0 0 0 0 M END > 5907 > October 2011 > DTP/NCI DIS export via PP > 6281-85-2 > Consistent with Molecular Formula > C22H18N2O2.2C2H4O2 > 463 $$$$ 211490 CML DOM 09261310112D 35 39 0 0 0 0 0 0 0 0999 V2000 -11.0352 4.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0352 -0.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 -0.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7362 9.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 8.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0352 8.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0352 7.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 7.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7362 6.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7362 4.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 4.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7362 1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0352 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3342 1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6333 2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9323 1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1381 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1381 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9323 0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3342 0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7362 0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 -0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6333 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7362 10.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0352 11.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1381 9.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 8.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 2.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -0.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 25 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > 211490 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H24O7 > 472 $$$$ 342459 CML DOM 09261310112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.2254 7.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 8.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 8.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 9.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 10.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 8.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 8.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 10.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 11.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 8.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 8.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 10.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 11.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0386 8.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1877 9.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2991 7.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7086 6.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5972 9.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8577 7.6097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2672 7.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5277 5.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4163 8.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8258 7.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9372 5.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0863 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 9.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 7.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 6.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 8.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 9.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3786 4.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9691 5.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 342459 > October 2011 > DTP/NCI DIS export via PP > 67056-19-3 > Consistent with Molecular Formula > C25H32N4O5 > 469 $$$$ 80731 CML DOM 09261310112D 35 38 0 0 0 0 0 0 0 0999 V2000 4.1716 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -19.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -18.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -18.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -19.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -16.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -18.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -16.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 80731 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H20Cl2N4O3 > 507 $$$$ 345647 CML DOM 09261310112D 40 45 0 0 0 0 0 0 0 0999 V2000 4.6680 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4622 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7613 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 31 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 8 2 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 20 2 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 29 38 1 0 0 0 0 30 37 1 0 0 0 0 M END > 345647 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C30H26O10 > 547 > CHAETOCHROMIN > Chaetochromin > [9,9'-Bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl- > [9,9'-bi-4H-Naphtho[2,3-b]pyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl- $$$$ 330500 CML DOM 09261310112D 40 41 0 0 0 0 0 0 0 0999 V2000 4.7639 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 3.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -3.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -3.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 4.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 3.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 3.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -0.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -4.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 19 2 0 0 0 0 7 14 1 0 0 0 0 7 20 2 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 35 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > 330500 > October 2011 > DTP/NCI DIS export via PP > 73341-73-8 > Consistent with Molecular Formula > C30H44N2O8 > 561 > MACBECIN II > Macbecin II > MACBECIN II > Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-O-methyl- > Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-o-methyl-, (6S,15R)- > 2-Azabicyclo[16.3.1]docosane, geldanamycin deriv. > Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-O-methyl-, (6S,15R)- $$$$ 637290 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 3 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 637290 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H13NO2 > 215 $$$$ 13051 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 -8.0687 5.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 12.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 13.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 11.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 10.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 12.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 11.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 15.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 15.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 15.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 13.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 9.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 7 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 28 29 1 0 0 0 0 M END > 13051 > October 2011 > DTP/NCI DIS export via PP > 5427-55-4 > Consistent with Molecular Formula > C24H23ClN2O2 > 407 $$$$ 341196 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 0.9509 9.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 10.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7990 7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 M END > 341196 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H26N4O4 > 410 $$$$ 159242 CML DOM 09261310112D 34 36 0 0 0 0 0 0 0 0999 V2000 -9.4683 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -3.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 -1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 -1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 -3.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5041 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0269 0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -8.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0171 2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 3.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5757 3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -8.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -8.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 34 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 M END > 159242 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H30O6 > 463 $$$$ 11667 CML DOM 09261310112D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.8726 2.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 16.0245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 10.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 11.6485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 11.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 9.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 2 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 3 13 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 11667 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H14Br2N6 > 474 $$$$ 277184 CML DOM 09261310112D 31 32 0 0 0 0 0 0 0 0999 V2000 8.4402 1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7521 -0.2781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 -0.0244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 -1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5098 -3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5098 -4.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9364 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3999 -1.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 -4.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9364 -5.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3098 -4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5465 -6.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9199 -5.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -6.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4117 -5.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5650 -2.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 2.6450 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9484 3.9440 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6984 2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2962 -2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2934 -4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6833 -3.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9549 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0567 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5069 3.8440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9987 3.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6637 5.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0151 4.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3501 2.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 23 24 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > 277184 > October 2011 > DTP/NCI DIS export via PP > 55078-51-8 > Consistent with Molecular Formula > C18H20N4O4.H2O4S > 454 > 1H-Inden-1-one, 6-[2-(dimethylamino)ethoxy]-2,3-dihydro-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylene]-, sulfate (1:1) $$$$ 343256 CML DOM 09261310112D 36 38 0 0 0 0 0 0 0 0999 V2000 10.3635 -10.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 -7.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8052 -9.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2245 -8.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5059 -6.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7681 -6.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2016 -7.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7196 -5.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4407 -6.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7400 -7.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5523 -4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -4.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4523 -3.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9692 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -2.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 -2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -0.1382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 1.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7187 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9012 -10.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4514 -9.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -6.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8940 -2.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 3.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7169 2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 28 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > 343256 > October 2011 > DTP/NCI DIS export via PP > 77642-19-4 > Consistent with Molecular Formula > C29H35NO5 > 478 > STUBOMYCIN > Stubomycin > HITACHIMYCIN $$$$ 80735 CML DOM 09261310112D 39 42 0 0 0 0 0 0 0 0999 V2000 -4.2721 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -17.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -17.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -17.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -6.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4192 -8.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -17.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -17.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8212 -17.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5221 -19.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M CHG 4 26 1 27 -1 37 1 38 -1 M END > 80735 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H20N6O7 > 528 $$$$ 354844 CML DOM 09261310112D 37 41 0 0 0 0 0 0 0 0999 V2000 3.7361 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -2.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 -0.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -4.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1284 -2.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9323 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1284 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 3.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 6.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 6.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 6.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 37 1 0 0 0 0 19 32 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 M END > 354844 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H28O9 > 509 > ALBACARCIN V > ALBACARCIN V > Albacarcin V > VIRENOMYCIN V > 6H-Benzo[d]naphtho[1,2-b]pyran-6-one,4-(6-deoxy-3-C-methyl-.beta.-D-gulopyranosyl-8-ethenyl-1-hydroxy-10,12-dimethoxy- > 6H-Benzo[d]naphtho[1,2-b]pyran-6-one, 4-(6-deoxy-3-C-methyl-.beta.-D-gulopyranosyl)-8-ethenyl-1-hydroxy-10,12-dimethoxy- $$$$ 7524 CML DOM 09261310112D 52 59 0 0 0 0 0 0 0 0999 V2000 11.1100 1.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1672 5.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4321 3.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 4.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 8.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 9.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 10.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3264 10.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 10.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3264 8.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 7.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 6.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 6.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 7.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1302 5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 4.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1302 4.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7036 6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 4.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7036 3.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3302 4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 5.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9567 5.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0935 2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7201 3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3466 4.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6018 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 3.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 6.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 6.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 3.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 7.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 7.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 4.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 5.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 6.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 4.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5975 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9403 6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9734 7.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9734 2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7283 7.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0273 12.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0274 3.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5046 6.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5404 4.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27 1 1 1 0 0 0 22 2 1 1 0 0 0 20 3 1 6 0 0 0 30 3 1 0 0 0 0 14 4 1 1 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 11 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 49 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 1 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 48 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 6 0 0 0 17 21 1 0 0 0 0 17 50 1 1 0 0 0 18 22 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 6 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 1 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 1 0 0 0 30 44 1 6 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > 7524 > October 2011 > DTP/NCI DIS export via PP > 71-62-5 > Consistent with Molecular Formula > C36H51NO11 > 674 > Veratrine > Veratridine > VERATRIDINE > 3-Veratroylveracevine > 4,9-Epoxycevane-3,4,12,14,16,17,20-heptol 3-(3,4-dimethoxybenzoate) > WLN: T J6 H6 E6 D5665/TC& 3ATU C& ON TX C&OTJ EQ GQ HQ IQ I1 M1 RQ U1 A&OVR CO1 DO1& B&Q > Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3.beta.,4.alpha.,16.beta.)- > Veratrine (amorphous) $$$$ 638080 CML DOM 09261310112D 16 16 0 0 0 0 0 0 0 0999 V2000 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 3 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 638080 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H8N2O4 > 220 $$$$ 109128 CML DOM 09261310112D 30 34 0 0 0 0 0 0 0 0999 V2000 -4.1050 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -6.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -5.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -6.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -4.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -7.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -6.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -6.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7031 -7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 -6.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3011 -7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7031 -9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3011 -9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -9.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 -9.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -5.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6002 -9.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8992 -9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1983 -9.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8992 -7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7031 -6.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6492 -3.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -3.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -2.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 109128 > October 2011 > DTP/NCI DIS export via PP > 19459-60-0 > Consistent with Molecular Formula > C25H37NO4 > 416 $$$$ 19970 CML DOM 09261310112D 40 44 0 0 0 0 0 0 0 0999 V2000 -11.7201 -5.7193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2565 -7.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2283 -3.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8548 -4.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7365 -2.9786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 -5.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1100 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7201 -3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6182 -1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8384 -4.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1467 -3.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4457 -3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7447 -3.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1466 -5.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7447 -5.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3466 -4.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4457 -6.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4649 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9731 -5.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2447 -2.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3630 -4.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 -3.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 -5.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 -6.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 -6.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0438 -6.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3428 -5.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7015 -7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1933 -8.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8199 -9.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 -9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -7.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -7.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 -4.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -3.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -2.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -3.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -4.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -3.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -5.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 16 3 1 1 0 0 0 19 4 1 6 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 21 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 1 0 0 0 24 25 1 0 0 0 0 24 28 1 1 0 0 0 25 32 1 6 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M END > 19970 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H34N2O7 > 499 $$$$ 310325 CML DOM 09261310112D 32 36 0 0 0 0 0 0 0 0999 V2000 -7.9299 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7731 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3002 1.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4595 -3.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9866 -1.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5138 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -5.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -5.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3570 -1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -6.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4059 -6.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8352 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -8.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -8.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6186 -6.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7204 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2618 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7333 -7.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0323 -6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5736 -5.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4589 -6.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.5019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8298 -3.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2287 -4.7751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.5765 -8.6409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1513 -6.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 -5.3426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1605 -3.1254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6878 -7.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5705 -2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -3.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 29 1 0 0 0 0 4 9 1 0 0 0 0 4 32 2 0 0 0 0 5 29 1 0 0 0 0 5 28 1 0 0 0 0 5 24 2 0 0 0 0 6 24 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 28 1 0 0 0 0 9 12 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 M END > 310325 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H22Cl2N2OS2 > 502 $$$$ 60339 CML DOM 09261310112D 37 41 0 0 0 0 0 0 0 0999 V2000 -20.9017 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.0164 8.7463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.2299 6.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7663 6.5046 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 -3.9872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 -1.8853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 -0.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 -0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4673 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4673 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7663 5.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7663 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0654 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0654 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9625 6.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9625 5.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2615 7.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2615 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5606 6.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5606 5.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8596 7.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4836 9.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2336 7.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6635 4.2546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3644 5.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3644 6.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1682 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1682 0.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 27 2 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 5 13 2 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 60339 > October 2011 > DTP/NCI DIS export via PP > 70-09-7 > Consistent with Molecular Formula > C26H23ClN6O2 > 487 > Wander > HR 2198 > NSC 60339 > 1,4-Benzenedicarboxamide, 2-chloro-N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]- > Terephthalanilide, 2-chloro-4',4''-di-2-imidazolin-2-yl- $$$$ 281816 CML DOM 09261310112D 34 36 0 0 0 0 0 0 0 0999 V2000 -14.9821 -3.1002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2123 -6.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6142 -7.6427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4468 -9.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2918 -11.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7876 -10.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4385 -9.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2153 -4.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1506 -5.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7321 -4.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6026 -6.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1841 -5.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1193 -6.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7507 -6.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5114 -5.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1650 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4988 -2.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7317 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3993 -3.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6321 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9659 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9133 -5.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2123 -7.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9133 -8.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6142 -6.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1988 -1.5502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8650 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 -8.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6410 -12.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1452 -12.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4860 -13.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6326 -12.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1284 -12.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9818 -13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 281816 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H24N2S2.C4H4O4 > 473 > Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (+)-, (Z)-2-butenedioate (1:1) > (.+-.)-Metitepine maleate, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (.+-.)-, (Z)-2-butenedioate (1:1) $$$$ 371178 CML DOM 09261310112D 38 41 0 0 0 0 0 0 0 0999 V2000 -3.4065 4.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 6.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 4.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 3.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 7.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 4.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 6.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 5.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 3.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6915 6.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 4.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 4.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 3.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6417 7.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 6.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 5.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 5.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 7.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 8.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 8.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 7.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 8.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 10.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 10.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 9.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 8.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 4.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 5.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6623 5.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0889 5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2036 6.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 8.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2328 6.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5652 9.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0506 8.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > 371178 > October 2011 > DTP/NCI DIS export via PP > 87447-30-1 > Consistent with Molecular Formula > C29H33N5O3 > 500 $$$$ 83950 CML DOM 09261310112D 37 40 0 0 0 0 0 0 0 0999 V2000 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 2 7 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 35 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 31 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 36 37 1 0 0 0 0 M END > 83950 > October 2011 > DTP/NCI DIS export via PP > 3930-19-6 > Consistent with Molecular Formula > C25H22N4O8 > 506 > Streptonigrin > STP > Nigrin > NSC 45383 > NSC-45383 > 5278 R. P. > AO50165L302 > Bruneomycin > A 050165L302 > STREPTONIGRIN > Streptonigran > Rufocromomycin > Rufochromomycin > RUFOCHROMOMYCIN > Abbott Crystalline antibiotic > Antibiotic from Streptomyces flocculus > 5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid > Picolinic acid, 5-amino-6-(6-amino-5,8-dihydro-7-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl- > WLN: T66 BV EV GNJ CO1 DZ H- BT6NJ CZ DR BQ CO1 DO1& E1 FVQ > 2-Pyridinecarboxylic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl- > Picolinic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl- > SN $$$$ 654260 CML DOM 09261310112D 34 35 0 0 0 0 0 0 0 0999 V2000 -11.1423 -9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 M END > 654260 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H21BrN6O4.ClH > 550 > L-alanylaminophenylbenzoylurea $$$$ 122819 CML DOM 09261310112D 49 56 0 0 0 0 0 0 0 0999 V2000 -7.6364 -0.1709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8402 11.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4136 13.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 1.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3345 3.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 5.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 6.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 10.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 6.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 9.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 7.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 14.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 14.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 12.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 11.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 13.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 11.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 10.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 10.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0401 11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5319 12.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 7.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 9.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4136 10.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7016 7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8035 9.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8402 12.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 4.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 2.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 4.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7445 5.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5832 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1363 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 15.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 15.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 4.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8984 4.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 15.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 12.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 11.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 1 41 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 38 1 0 0 0 0 3 49 1 6 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 33 1 0 0 0 0 8 33 1 0 0 0 0 8 37 1 0 0 0 0 30 9 1 6 0 0 0 9 37 1 0 0 0 0 22 10 1 6 0 0 0 26 11 1 1 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 27 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 44 1 0 0 0 0 36 37 1 0 0 0 0 36 45 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 43 1 0 0 0 0 47 48 1 0 0 0 0 M END > 122819 > October 2011 > DTP/NCI DIS export via PP > 29767-20-2 > Consistent with Molecular Formula > C32H32O13S > 657 > Teniposide > Vumon > Vee M-26 > VM 26 > 4'-Demethylepipodophyllotoxin thenylidene glucoside > 4-Demethylepipodophyllotoxin-.beta.-D-thenylideneglucoside > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]- > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]- > PTG > EPT > Vehem > Veham-Sandoz > NSC122819 > TENIPOSIDE > NSC 12819 > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-[5.alpha.,5a.beta.,8a.alpha.,9.beta.(R*)]]- > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-[5.alpha.,5a.beta.,8a.alpha.,9.beta.(R*)]]- > Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thenylidene-.beta.-D-glucopyranoside) > Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thienylidene-.beta.-D-glucopyranoside) $$$$ 638134 CML DOM 09261310112D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 M END > 638134 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9NO3 > 203 $$$$ 163910 CML DOM 09261310112D 32 34 0 0 0 0 0 0 0 0999 V2000 2.0491 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5442 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -14.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 -13.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0491 -15.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -14.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5443 -13.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2452 -15.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M CHG 8 20 1 21 -1 23 1 24 -1 27 1 28 -1 30 1 31 -1 M END > 163910 > October 2011 > DTP/NCI DIS export via PP > 6731-01-7 > Consistent with Molecular Formula > C18H11N5O9 > 441 $$$$ 96021 CML DOM 09261310112D 34 39 0 0 0 0 0 0 0 0999 V2000 -3.9701 -4.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -7.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -4.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -5.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -5.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 -6.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -8.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 -7.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 -6.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 -7.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 -8.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 -8.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 -9.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0750 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3740 -8.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6731 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0750 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6731 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 -11.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3740 -11.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9721 -11.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2712 -11.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5702 -11.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2712 -9.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0750 -8.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0211 -5.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 96021 > October 2011 > DTP/NCI DIS export via PP > 6159-99-5 > Consistent with Molecular Formula > C29H45NO3 > 456 > Acetylsolasodine > Solasod-5-en-3.beta.-ol, acetate (ester) > Spirosol-5-en-3-ol, acetate (ester), (3.beta.,22.alpha.,25R)- > Solasodine, acetate (ester) $$$$ 308835 CML DOM 09261310112D 36 41 0 0 0 0 0 0 0 0999 V2000 -14.3665 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6165 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1165 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3665 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1165 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6165 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8665 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1165 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6165 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8665 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6165 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1165 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8665 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7482 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1748 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7482 -4.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1748 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6014 -3.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4831 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6014 -6.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1748 -5.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -4.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -5.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -6.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -3.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2847 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2847 -6.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -6.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8665 -5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3665 -5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 31 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 32 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 34 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 33 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 308835 > October 2011 > DTP/NCI DIS export via PP > 78045-48-4 > Consistent with Molecular Formula > C30H32N2O4 > 485 > 8-[4-[4-(7,9-dioxo-8-azaspiro[4.4]nonan-8-yl)-3-methylphenyl]- 2-methylphenyl]-8-azaspiro[4.4]nonane-7,9-dione $$$$ 639174 CML DOM 09261310112D 32 35 0 0 0 0 0 0 0 0999 V2000 -13.8302 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1293 1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1293 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8302 3.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5312 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5312 1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2321 0.3315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9331 1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9331 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2322 3.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8302 4.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 3.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 1.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8964 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 1.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 2.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 -2.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -3.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -2.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 -4.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0262 -2.3005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -15.1293 5.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1293 7.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4283 4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7273 5.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 24 1 1 0 0 0 25 20 1 6 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 639174 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H20N4O5.ClH > 457 > 9-Glycineamido-20(S)-camptothecin.HCl $$$$ 292253 CML DOM 09261310112D 32 36 0 0 0 0 0 0 0 0999 V2000 -12.0430 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2930 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0430 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2930 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7930 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0430 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7930 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4048 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7039 2.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8790 1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5430 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2930 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5430 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2930 -1.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2930 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 -3.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 3.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2930 3.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 -3.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 -4.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 -4.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5430 -0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1646 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6646 -4.9792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.6646 -6.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6646 -3.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1646 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 M END > 292253 > October 2011 > DTP/NCI DIS export via PP > 56748-60-8 > Consistent with Molecular Formula > C21H21NO5.CH4O3S > 464 $$$$ 379696 CML DOM 09261310112D 31 33 0 0 0 0 0 0 0 0999 V2000 -8.7362 4.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1065 5.4988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.4769 6.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7166 4.1284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3432 3.0717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8350 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4615 1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6534 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0716 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 -0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 -3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 -0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 2.8038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2264 -2.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8453 2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 3.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.2504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 3.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4964 6.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3781 8.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7680 9.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2762 9.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3945 8.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 7.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7331 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4451 1.5446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5634 0.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0800 -2.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 29 30 1 0 0 0 0 M END > 379696 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16Cl2N4O4S2 > 499 $$$$ 91529 CML DOM 09261310112D 37 39 0 0 0 0 0 0 0 0999 V2000 -2.0524 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 2.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8296 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3296 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5796 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5796 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8296 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3296 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0796 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5796 5.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5796 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5796 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 8.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 9.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 9.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 7.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 6.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 7.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 5.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 4.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -1.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 M END > 91529 > October 2011 > DTP/NCI DIS export via PP > 1182-34-9 > Consistent with Molecular Formula > C25H24O12 > 516 > CYN > Cynarin > Plemocil > Cinarcaf > Cinarine > Cynarine > Listrocol > Nivellipid > 1,4-Dicaffeylquinic acid > 3,4-Dihydrocinnamic acid, 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester > Cyclohexanecarboxylic acid, 1,4-bis[[3-(3,4-dihydroxyphenyl) -1-oxo-2-propenyl]oxy]-3,5-dihydroxy-, (1.alpha.,3.alpha.,4.alpha.,5.beta.)- > Cinnamic acid, 3,4-dihydroxy-,1-carboxy-3,5-dihydroxy-1,4-cyclohexylene ester $$$$ 679525 CML DOM 09261310112D 38 42 0 0 0 0 0 0 0 0999 V2000 -7.8101 -7.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4982 -8.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6129 -9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0395 -9.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3514 -8.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2367 -7.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3386 -10.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4533 -9.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8432 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -9.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3011 -11.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9284 -6.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 -5.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2367 -5.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5932 -6.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8432 -5.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0932 -6.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8432 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 -6.2965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 -7.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 -4.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -6.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -7.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -7.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -6.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -6.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3466 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 -3.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3503 -2.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8175 -2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3432 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0932 -9.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5932 -9.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3432 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5932 -6.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0932 -6.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 679525 > October 2011 > DTP/NCI DIS export via PP > 106674-03-7 > Consistent with Molecular Formula > C27H20N2O8S > 533 > Benzyl 7-(Methoxycarbonyl)-3,4,5,6-tetrahydro-4,5-dioxo- 6-((4-methylphenyl)sulfonyl)benzo[1,2-b:4,3-b']dipyrrole-1-carboxylate $$$$ 227186 CML DOM 09261310112D 49 53 0 0 0 0 0 0 0 0999 V2000 9.6192 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5163 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8154 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8154 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5163 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 3.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -0.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -2.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.1144 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4134 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4134 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1144 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7125 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7125 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0115 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3106 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3106 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0115 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5163 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6096 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6096 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9086 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2077 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5067 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2077 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 33 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 41 42 2 0 0 0 0 41 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 M END > 227186 > October 2011 > DTP/NCI DIS export via PP > 39868-96-7 > Consistent with Molecular Formula > C35H37ClN2O11 > 697 > RP 18631 > 18 631 R.P. > Clorobiocin > CHLOROBIOCIN > Chlorobiocin $$$$ 643150 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -10.1891 -0.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1928 0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4428 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9755 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 2.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 3 0 0 0 0 10 17 2 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 643150 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H10N2O > 222 > .alpha.-Benzoyl-.beta.-(2-pyrryl)acrylonitrile $$$$ 378719 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 0.7500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1756 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0573 3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 3.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7023 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0922 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1941 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9739 -2.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0758 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4657 -2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3473 -3.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3288 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8206 1.3501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7372 -4.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 378719 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H15Cl2NO4 > 404 $$$$ 3391 CML DOM 09261310112D 40 45 0 0 0 0 0 0 0 0999 V2000 11.8220 7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9431 5.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9789 6.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3659 6.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3215 6.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3003 5.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9903 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9854 8.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0147 5.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8945 4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9903 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2545 5.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2848 4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3659 2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9340 3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8762 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1863 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2260 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 2.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 6.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0725 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2453 3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1995 2.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0985 7.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 5.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 4.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 4.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 2.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 2.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 4.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1899 4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 3 26 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 22 1 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 40 2 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 18 23 2 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 21 39 1 0 0 0 0 22 38 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 3391 > October 2011 > DTP/NCI DIS export via PP > 5327-71-9 > Consistent with Molecular Formula > C23H26N2O4.C7H13NO3 > 554 $$$$ 380802 CML DOM 09261310112D 27 30 0 0 0 0 0 0 0 0999 V2000 -9.3678 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -10.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -8.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -14.5245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.3678 -15.2745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.7697 -15.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 380802 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H17N5O3 > 363 $$$$ 317003 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -9.3678 -7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -7.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -12.0736 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 317003 > October 2011 > DTP/NCI DIS export via PP > 80568-29-2 > Consistent with Molecular Formula > C18H20N2O2S.HI > 456 > 9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-7-hydroxy-4-methyl-,monohydriodide > 9H-Thioxanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-7-hydroxy-4-methyl-, monohydriodide $$$$ 31762 CML DOM 09261310112D 23 25 0 0 0 0 0 0 0 0999 V2000 -8.7010 -2.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.8527 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.3527 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4182 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1682 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1682 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9145 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4182 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5863 -1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1281 -5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1645 -5.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 2 21 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 M END > 31762 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H17I2NO > 529 $$$$ 133071 CML DOM 09261310112D 34 35 0 0 0 0 0 0 0 0999 V2000 -3.4438 10.3543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 3.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 11.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 5.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 3.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 10.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 9.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 9.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 7.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4438 5.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 1.3543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 12.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 14.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 14.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 4.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 6.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 14.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 14.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 16.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 17.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 16.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 14.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 14.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 14.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 12.8788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 12.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 12.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 11.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 M END > 133071 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H24ClN5O2.C2H6O3S > 512 > Ethanesulfonic acid, compd. with 4,6-diamino-1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-1,2-dihydro-2,2-dimethyl-s-triazine (1:1) > Ethanesulfonic acid, compd. with 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine (1:1) $$$$ 727038 CML DOM 09261310112D 43 48 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 8.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7541 13.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6825 13.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6867 8.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6904 9.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9404 10.7031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4732 10.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 36 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 6 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 38 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 1 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 6 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 1 0 0 0 13 14 1 0 0 0 0 13 37 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 1 0 0 0 18 22 1 0 0 0 0 18 27 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 26 3 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > 727038 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C34H43N3O3 > 542 > CDDO-Im > Oleana-1,9(11)-dien-28-oic acid imidazolide, 2-cyano-3,12-dioxo- $$$$ 19990 CML DOM 09261310112D 56 59 0 0 0 0 0 0 0 0999 V2000 4.7504 -14.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -14.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -15.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1017 -18.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3370 -11.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6572 -13.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3164 -2.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1238 -6.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0451 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2041 -5.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4309 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2009 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 -2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -3.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0592 -13.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -3.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -5.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3653 -14.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7673 -14.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3321 -15.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8346 -15.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -6.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3794 -16.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7815 -16.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3591 -14.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -7.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0875 -16.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -16.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -9.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -13.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -12.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6430 -12.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -4.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -5.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 -1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4919 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 -0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3379 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -12.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1776 -1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9073 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6774 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8728 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4736 -18.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 -16.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6201 -6.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5948 -16.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -17.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 -18.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 -16.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6855 -16.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 14 1 0 0 0 0 8 43 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 M END > 19990 > October 2011 > DTP/NCI DIS export via PP > 23344-17-4 > Consistent with Molecular Formula > C40H51NO14 > 770 > STREPTOVARICIN C > Streptovaricin C > Dalacin C (Antibiotic 101a-3) > Streptovaricin complex, fraction c > Streptovaricinoic acid, methyl ester > 6,9:23,24a-Dimethano-24aH-m-dioxino[4,5,6-st][4]benzazacycloheneicosine-7,11,26(10H,16H)-trione, 17,18,19,20,21,22,23,24-octahydro-5,17,19,21,25-hexahydroxy-24-(2-hydroxypropenyl)-23-methoxy-4,8,12,16,18,22,24-heptamethyl-, 24-acetate $$$$ 645987 CML DOM 09261310112D 18 20 0 0 0 0 0 0 0 0999 V2000 3.5726 8.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 7.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 6.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 4.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 2.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 2.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 6.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 7.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5410 6.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 7.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 9.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3274 8.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 645987 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H10N4O2 > 242 > 1,4-Benzenediol, 2,5-bis(1-pyrazolyl)- $$$$ 30663 CML DOM 09261310112D 30 34 0 0 0 0 0 0 0 0999 V2000 2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2467 10.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 9.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 30663 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H32N2O2 > 405 $$$$ 65238 CML DOM 09261310112D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.2266 -2.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 -3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 -3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -5.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -5.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1237 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 -5.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1237 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -10.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -11.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -12.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -11.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -10.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -9.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -9.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -7.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -10.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0879 -9.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -4.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -9.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -8.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -2.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 14 24 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 65238 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H31N.C7H6O2 > 408 $$$$ 121868 CML DOM 09261310112D 32 39 0 0 0 0 0 0 0 0999 V2000 9.7711 4.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9439 7.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7971 11.8113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8981 6.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9246 5.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5748 6.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6326 7.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9834 8.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7133 9.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8849 7.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8885 8.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9531 9.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6840 12.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5931 8.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0201 10.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9989 9.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6775 10.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 9.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 7.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 7.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 10.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 11.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8814 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6121 2.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8383 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6030 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3769 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6553 4.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 32 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 121868 > October 2011 > DTP/NCI DIS export via PP > 25998-70-3 > Consistent with Molecular Formula > C28H26N2O2 > 423 $$$$ 319990 CML DOM 09261310112D 33 37 0 0 0 0 0 0 0 0999 V2000 -8.7055 -16.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7055 -18.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4065 -15.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4065 -18.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 -16.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 -18.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 -16.1148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 -18.5419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -17.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -14.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -16.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -14.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -13.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -14.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -12.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -13.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -12.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -9.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -8.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -8.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -6.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -8.0783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -6.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -3.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -17.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -16.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -10.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -10.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -9.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 319990 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H18N6O2S2 > 475 $$$$ 45383 CML DOM 09261310112D 37 40 0 0 0 0 0 0 0 0999 V2000 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 2 7 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 35 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 31 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 36 37 1 0 0 0 0 M END > 45383 > October 2011 > DTP/NCI DIS export via PP > 3930-19-6 > Consistent with Molecular Formula > C25H22N4O8 > 506 > Streptonigrin > STP > Nigrin > NSC 45383 > NSC-45383 > 5278 R. P. > AO50165L302 > Bruneomycin > A 050165L302 > STREPTONIGRIN > STREPTONIGRIN > Streptonigran > STREPTONIGRIN > Rufocromomycin > Rufochromomycin > Abbott Crystalline antibiotic > Antibiotic from Streptomyces flocculus > 5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid > Picolinic acid, 5-amino-6-(6-amino-5,8-dihydro-7-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl- > WLN: T66 BV EV GNJ CO1 DZ H- BT6NJ CZ DR BQ CO1 DO1& E1 FVQ > 2-Pyridinecarboxylic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl- > Picolinic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl- > SN $$$$ 139105 CML DOM 09261310112D 36 37 0 0 0 0 0 0 0 0999 V2000 2.0491 -9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -15.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -13.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -15.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -13.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -18.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4592 -12.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 -14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9724 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2224 -11.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2224 -8.7255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5215 -7.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -9.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4724 -7.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > 139105 > October 2011 > DTP/NCI DIS export via PP > 41191-04-2 > Consistent with Molecular Formula > C21H25ClN6O2.C2H6O3S > 539 > TZT > BAF > TRIAZINATE > Triazinate > NSC 139105 > Baker's Antifol soluble > Ethanesulfonic acid, compd. with .alpha.-[2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)-phenoxy]-N,N-dimethyl-m-toluamide > Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1) $$$$ 143491 CML DOM 09261310112D 40 43 0 0 0 0 0 0 0 0999 V2000 -11.1423 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -10.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -10.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -8.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -3.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5755 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -11.5586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 19 4 1 6 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 16 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 37 1 6 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 31 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 35 36 1 0 0 0 0 35 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > 143491 > October 2011 > DTP/NCI DIS export via PP > 34610-60-1 > Consistent with Molecular Formula > C27H30N2O10.ClH > 579 > Daunomycin 3-oxime hydrochloride > Daunorubicin oxime hydrochloride > Daunomycin, 3-oxime, monohydrochloride, sesquihydrate > 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-[1-(hydroxyimino)ethyl]-1-methoxy-, monohydrochloride, (8S-cis)- > Daunomycin, 3-oxime, monohydrochloride $$$$ 605333 CML DOM 09261310112D 16 19 0 0 0 0 0 0 0 0999 V2000 -8.3820 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6810 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6810 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3820 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0829 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0829 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -4.6771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 605333 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H9NS > 223 $$$$ 5053 CML DOM 09261310112D 24 26 0 0 0 0 0 0 0 0999 V2000 11.7800 4.0695 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 7.9408 1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -0.0025 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4080 0.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1945 -1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5648 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8639 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1629 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4619 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4619 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8639 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1629 -3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2124 3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6023 5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 2.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 5.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 4.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0889 -1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > 5053 > October 2011 > DTP/NCI DIS export via PP > 298-96-4 > Consistent with Molecular Formula > C19H15N4.Cl > 335 > TT > RT > TTC > PTB > TPTZ > Urocheck > Uroscreen > Vitastain > Red tetrazolium > Tetrazolium chloride > Triphenyltetrazolium chloride > 2,3,5-Triphenyltetrazolium chloride > 1,3,5-Triphenyltetrazolium chloride > 1,3,5-Triphenyl-2H-tetrazolium chloride > 2,3,5-Triphenyl-2H-tetrazolium chloride > 2H-Tetrazolium, 2,3,5-triphenyl-, chloride > 2H-Tetrazolium, 2,3,5-triphenyl-, chloride $$$$ 222365 CML DOM 09261310112D 24 25 0 0 0 0 0 0 0 0999 V2000 -5.9462 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 6.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 8.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 9.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 222365 > October 2011 > DTP/NCI DIS export via PP > 23617-57-4 > Consistent with Molecular Formula > C16H17AsCl2O5 > 435 > ANTINEOPLASTIC-222365 $$$$ 166259 CML DOM 09261310112D 32 34 0 0 0 0 0 0 0 0999 V2000 3.3481 -9.3742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -10.8742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -4.8742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -11.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -13.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -11.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -13.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -13.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -7.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3433 -8.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -5.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 -8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 -9.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -10.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3433 -9.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -11.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -8.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 2 0 0 0 0 M END > 166259 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H17ClN2OS.1/2C4H6O4 > 416 $$$$ 143241 CML DOM 09261310112D 30 33 0 0 0 0 0 0 0 0999 V2000 10.7673 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 143241 > October 2011 > DTP/NCI DIS export via PP > 7630-72-0 > Consistent with Molecular Formula > C23H25NO6 > 411 > Dibenzo[de,g]quinoline-6-carboxylic acid, 4,5-dihydro- 1,2,9,10-tetramethoxy-, ethyl ester $$$$ 322661 CML DOM 09261310112D 30 31 0 0 0 0 0 0 0 0999 V2000 1.2256 9.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 9.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 9.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 6.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 7.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 9.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 9.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 9.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 5.3236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 5.5246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 8.1227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0199 6.0736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 11.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 12.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 12.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0199 12.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0199 13.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 14.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 13.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 11.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 2.7991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 3.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 11.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 M END > 322661 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15Cl2F3N2O.CH4O3S > 475 > (6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl)-(piperidin-2-yl)methanol, methane sulfonic acid $$$$ 45384 CML DOM 09261310112D 38 41 0 0 0 0 0 0 0 0999 V2000 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 31 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 M END > 45384 > October 2011 > DTP/NCI DIS export via PP > 3398-48-9 > Consistent with Molecular Formula > C26H24N4O8 > 521 > NSC-54384 > NSC-45384 > Methyl streptonigrin > Streptonigrin methyl ester > STREPTONIGRIN, METHYL ESTER > Picolinic acid, 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester > Picolinic acid, 5-amino-6-(6-amino-5,8-dihydro-7-methoxy-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester > WLN: T66 BV EV GNJ CO1 DZ H- BT6NJ CZ DR BQ CO1 DO1& E1 FVO1 > 2-Pyridinecarboxylic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester > Picolinic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-, methyl ester > MES $$$$ 202386 CML DOM 09261310112D 39 43 0 0 0 0 0 0 0 0999 V2000 -17.2625 7.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.8606 7.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1596 6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5616 6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5615 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1596 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8606 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4587 4.6005 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -23.7577 5.3504 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -22.4587 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 -1.3995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.3654 -2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -15.9635 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 5 1 0 0 0 0 2 26 2 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 4 29 1 30 -1 33 1 34 -1 M END > 202386 > October 2011 > DTP/NCI DIS export via PP > 53221-75-3 > Consistent with Molecular Formula > C27H19N7O5 > 521 $$$$ 177365 CML DOM 09261310112D 36 38 0 0 0 0 0 0 0 0999 V2000 0.9240 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 14.3236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 13.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 12.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 11.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 13.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M CHG 2 30 1 31 -1 M END > 177365 > October 2011 > DTP/NCI DIS export via PP > 63345-17-5 > Consistent with Molecular Formula > C23H23N7O4S.2ClH > 566 > 1-Propanesulfonamide, 3-[(aminoiminomethyl)amino]-N-[4-[(3-nitro-9-acridinyl)amino]phenyl]-, dihydrochloride $$$$ 622175 CML DOM 09261310112D 15 16 0 0 0 0 0 0 0 0999 V2000 -9.8351 4.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8351 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1341 2.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1341 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8351 0.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5361 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5361 2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1095 3.0258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 1.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1095 0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6459 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 M END > 622175 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H9N5O > 203 > Adenallene > N(sup9)-(4-Hydroxy-1,2-butadien-1-yl)adenine $$$$ 683648 CML DOM 09261310112D 17 18 0 0 0 0 0 0 0 0999 V2000 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 683648 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H7ClN4O2 > 251 > Pyrimidine-2,4(1H,3H)-dione, 6-[(4-chlorophenyl)azo]- $$$$ 158413 CML DOM 09261310112D 28 31 0 0 0 0 0 0 0 0999 V2000 -13.7404 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -7.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -4.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 3 15 2 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 M END > 158413 > October 2011 > DTP/NCI DIS export via PP > 31242-01-0 > Consistent with Molecular Formula > C21H13ClFNO2S2 > 430 $$$$ 168027 CML DOM 09261310112D 30 32 0 0 0 0 0 0 0 0999 V2000 -10.8134 2.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1944 6.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7397 -0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4783 4.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1080 3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3215 2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8580 1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3098 3.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2052 4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8061 3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4144 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8316 8.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3761 7.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4687 9.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2870 8.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9747 4.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6322 5.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1154 5.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 5.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 1.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2523 -1.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 3.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 4.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 168027 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H28O9 > 424 $$$$ 638432 CML DOM 09261310112D 29 32 0 0 0 0 0 0 0 0999 V2000 3.3212 6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 5.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 7.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 8.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 9.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 10.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 8.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6782 7.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7966 6.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1048 7.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1048 5.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4039 7.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6783 5.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4039 4.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 5.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 7.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0020 4.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0020 3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4039 3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2147 3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 1.7232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 0.6326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 638432 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H22N2O2.ClH > 407 > Benzo[g][2]benzopyrano[4,3-b]indol-5-one, 5,13-dihydro-13-[3-(dimethylamino)propyl]-, monohydrochloride $$$$