757 CML DOM 08121414022D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.2428 -2.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 2.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 2.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 1.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 -2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 0.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 2.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -3.8778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -4.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -4.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 4.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 5.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 3.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 3.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 17 2 1 1 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 21 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 12 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 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 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 23 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 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 757 > October 2011 > DTP/NCI DIS export via PP > 64-86-8 > Consistent with Molecular Formula > C22H25NO6 > 399 > Colcin > NSC 757 > Condylon > Colsaloid > Colchisol > COLCHICINE > Colchineos > COLCHICINE > 7.alpha.H-Colchicine > component of ColBenemid > N-Acetyl trimethylcolchicinic acid methylether > Benzo[a]heptalen-9(5H)-one, 7-acetamido-6,7-dihydro-1,2,3,10-tetramethoxy- > Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[.alpha.]heptalen-7-yl)- > Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(.alpha.)heptalen-7-yl)- > WLN: L B677 MV&T&J CO1 DO1 EO1 JMV1 NO1 > Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- > Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- > Colchicine > Colchicin > Colchicina $$$$ 7668 CML DOM 08121414022D 23 22 0 0 0 0 0 0 0 0999 V2000 -5.3863 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 0.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 2.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 3.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 4.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -2.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 -2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -0.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 0.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -0.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 4 3 1 1 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 7668 > October 2011 > DTP/NCI DIS export via PP > 533-87-9 > Consistent with Molecular Formula > C16H32O5 > 304 > ALEURITIC ACID > Aleuritic acid > (.+-.)-Aleuritic acid > 9,10,16-Trihydroxypalmitic acid > Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+-.)- > Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+-.)- $$$$ 13252 CML DOM 08121414022D 37 39 0 0 0 0 0 0 0 0999 V2000 2.0490 6.7500 0.0000 Cl 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 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 6.3991 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 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 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 11.1423 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 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 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 0.7500 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 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 2.0490 0.7500 0.0000 O 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 5.3971 6.5490 0.0000 O 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 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8075 6.3991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2847 6.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2944 7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 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 12.4414 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.3086 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 23 2 0 0 0 0 9 3 1 6 0 0 0 11 4 1 6 0 0 0 10 5 1 1 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 1 0 0 0 8 19 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 6 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 28 1 0 0 0 0 24 25 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 13252 > October 2011 > DTP/NCI DIS export via PP > 64-72-2 > Consistent with Molecular Formula > C22H23ClN2O8.ClH > 515 > CLTC > U-6780 > B-Aureo > Tetra 5 > NSC-13252 > AUREOMYCIN > Auxeomycin > Isphamycin > Clorocipan > Lymecycline > Aureocarmyl > Aureocycline > Aureociclina > Biomycin hydrochloride > Psittacin hydrochloride > Biomitsin hydrochloride > Aureomycin hydrochloride > Chlortetracyclinium chloride > Aureomycin monohydrochloride > Chlortetracycline hydrochloride > Chlorotetracycline hydrochloride > 7-Chlorotetracycline hydrochloride > Chlortetracycline, monohydrochloride > 7-Chlorotetracycline monohydrochloride > Tetracycline, 7-chloro-, hydrochloride > 7-Chloro-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacene-carboxamide, hydrochloride > 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride > WLN: L E6 C666 BV FV CU GUTTT&J DQ EQ GVZ HQ IN1&1 MQ M1 OG RQ &GH > 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5a.alpha.,6.beta.,12a.alpha.)]- > 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5a.alpha.,6.beta.,12a.alpha.)]- > 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride > 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrochloride $$$$ 26258 CML DOM 08121414022D 32 36 0 0 0 0 0 0 0 0999 V2000 -9.6665 -6.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -4.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -9.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 -5.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 -10.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -5.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -2.6057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -4.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -4.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -6.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -6.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -6.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6665 -7.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9655 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -10.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9655 -10.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6665 -10.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2646 -10.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5636 -10.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6665 -12.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9655 -13.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -2.1422 0.0000 C 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 19 2 1 6 0 0 0 17 3 1 6 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 8 30 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 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 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 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 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 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > 26258 > October 2011 > DTP/NCI DIS export via PP > 83-79-4 > Consistent with Molecular Formula > C23H22O6 > 394 > CUBE > Ro-Ko > Cubor > Deril > Derris > Haiari > Extrax > Derrin > Mexide > Ronone > Noxfish > Rotenon > ENT 133 > ROTENONE > ROTENONE > Barbasco > Dactinol > Fish-Tox > Rotefive > Rotefour > Rotenone > Rotocide > Paraderil > Chem-Mite > Cube root > Tubatoxin > Nicouline > Rotessenol > NCI-C55210 > Derris root > Cube-Pulver > Cube extract > Pro-nox fish > (-)-Rotenone > Liquid Derris > Derris resins > Powder and root > 5'.beta.-Rotenone > Cenol garden dust > Curex flea duster > Green Cross Warble Powder > [1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-isopropenyl-8,9-dimethoxy- > [1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-.alpha.-isopropenyl-8,9-dimethoxy- > (1)Benzopyrano[3,4-b]furo[2,3-h](1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-2-.alpha.-iospropenyl-8,9-dimethoxy- > WLN: T G5 D6 B666 CV HO MO POT&TT&J IY1&U1 SO1 TO1 > [1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2.alpha.,6a.alpha.,12a.alpha.)]- > [1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2.alpha.,6a.alpha.,12a.alpha.)]- > [1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6a.alpha.H)-one, 1,2,12,12a.alpha.-tetrahydro-2.alpha.-isopropenyl-8,9-dimethoxy- $$$$ 32192 CML DOM 08121414022D 29 34 0 0 0 0 0 0 0 0999 V2000 0.3861 2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 0.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 4.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 4.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6448 1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -0.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4640 1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7780 -0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2469 3.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1158 2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8334 5.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3780 5.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0738 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2049 2.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6183 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 3.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 4.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 4.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 1.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2552 -0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 4.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 19 3 1 1 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 18 5 1 6 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 26 2 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 27 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 16 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 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 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 M END > 32192 > October 2011 > DTP/NCI DIS export via PP > 485-49-4 > Consistent with Molecular Formula > C20H17NO6 > 367 > BIC > Bicculine > BICUCULLINE > d-Bicuculline > (+)-Bicuculline > WLN: T C566 DO FO KN EH&&TJ K1 J- ET B565 CVO JO LO EH KHJ > Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [R-(R*,S*)]- > Bicuculline $$$$ 42038 CML DOM 08121414022D 21 23 0 0 0 0 0 0 0 0999 V2000 3.0878 5.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 8.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 7.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 10.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 7.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 6.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 7.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 6.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 6.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 5.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 5.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 4.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 4.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 3.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 5.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 4.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 7.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 3.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 7.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 7 3 1 1 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 6 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > 42038 > October 2011 > DTP/NCI DIS export via PP > 1618-82-2 > Consistent with Molecular Formula > C15H19NO3 > 261 > SANTONINE, OXIME > Naphtho[1,2-b]furan-2,8(3H,9bH)-dione, 3a,4,5,5a-tetrahydro-3,5a,9-trimethyl-, 8-oxime, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]- > Eudesma-1,4-dien-12-oic acid, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, oxime, (11S)- $$$$ 60387 CML DOM 08121414022D 30 34 0 0 0 0 0 0 0 0999 V2000 -10.7028 -4.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5460 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2470 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5460 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9726 -5.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8543 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9726 -7.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2470 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 2 11 1 0 0 0 0 2 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 3 23 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 25 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 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 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 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 M END > 60387 > October 2011 > DTP/NCI DIS export via PP > 6879-02-3 > Consistent with Molecular Formula > C24H27NO4 > 393 > NSC-60387 > Tylocrebrin > Lylocrebrine > TYLOCREBRINE > Tylocerebrine > Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy- > Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy- > Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy- > Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy-, (+)- > Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy-, (+)- > WLN: T D5 B6 K666 DNJ MO1 NO1 RO1 SO1 > Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy-, (R)- > Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy-, (R)- > Tylocrebrine $$$$ 82151 CML DOM 08121414022D 39 42 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 -7.2452 -3.3086 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 -5.9462 -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 -11.1423 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -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 -12.4414 -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 -5.9462 -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 -4.6471 -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 -2.0490 -7.8086 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 -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 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 -0.7500 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 -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 26 1 0 0 0 0 19 4 1 6 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 7 38 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 0 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 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 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 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 82151 > October 2011 > DTP/NCI DIS export via PP > 23541-50-6 > Consistent with Molecular Formula > C27H29NO10.ClH > 564 > Daunorubicin hydrochloride > Daunorubicin > Daunomycin > Daunomycin hydrochloride > Daunoblastin > Antibiotics from Streptomyces coeruleorubidus > Rubidomycin hydrochloride > (1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenedione, hydrochloride, (8S-cis)- > L-lyxo-Hexopyranoside, 3.beta.-acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1a-naththacenyl 3-amino-2,3,6-trideoxy-, .alpha.-, hydrochloride > 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, hydrochloride > Ondena > Cerubidine > NDC 0082-4155 > DAUNOMYCIN > CERUBIDINE > RUBIDOMYCIN > RUBOMYCIN C > DAUNORUBICIN HCL > RP 13057 hydrochloride > DAUNORUBICIN HYDROCHLORIDE > DAUNORUBICIN HYDROCHLORIDE > Daunomycin > 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S-cis)- > Daunomycin, hydrochloride $$$$ 96911 CML DOM 08121414022D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 5 18 2 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 96911 > October 2011 > DTP/NCI DIS export via PP > 1086-80-2 > Consistent with Molecular Formula > C12H10N4O2 > 242 > Lumichrome > Riboflavin lumichrome > 7,8-Dimethylalloxazine > Benzo[g]pteridine-2,4(1H,3H)-dione, 7,8-dimethyl- > Alloxazine, 7,8-dimethyl- $$$$ 122819 CML DOM 08121414022D 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) $$$$ 2952 CML DOM 08121414022D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.4707 -8.5245 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 -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 -1.5736 -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 -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 -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 -7.7339 -8.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2111 -8.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2209 -10.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -9.0736 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 -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 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 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 21 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 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 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 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 1 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 2952 > October 2011 > DTP/NCI DIS export via PP > 1740-19-8 > Consistent with Molecular Formula > C20H28O2 > 300 > DHA > Dehydroabietate > DEHYDROABIETIC ACID > Dehydroabietic acid > Abietic acid, dehydro- > Abieta-8,11,13-trien-18-oic acid > 13-Isopropylpodocarpa-8,11,13-trien-15-oic acid > 1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid > 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- > Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl- $$$$ 8519 CML DOM 08121414022D 19 21 0 0 0 0 0 0 0 0999 V2000 -7.5354 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -3.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1334 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 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 4 16 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 11 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 11 18 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 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 8519 > October 2011 > DTP/NCI DIS export via PP > 82-02-0 > Consistent with Molecular Formula > C14H12O5 > 260 > Khell > Eskel > Keloid > Kellin > Norkel > Kelicor > Kelamin > Amiptan > KHELLIN > Kellina > Ammivin > Coronin > Chellin > Khellin > Khelisem > Khelloyd > Visammin > Rykellin > Visnagen > Mefurina > Vismagen > Euphorin > Lynamine > Kalangin > Kelincor > Kellosal > Kelourin > Khelfren > Viscardin > Amikellin > Viscardan > Kelicorin > Khelangin > Deltoside > Ammipuran > Visammimix > Corafurone > Methafrone > Khellinorm > Visnagalin > Khellanals > Amicardine > Bi-Kellina > Khellamine > Medekellin > Benecardin > Vasokellina > Ammicardine > Ammispasmin > Chorafurone > Gynokhellan > Interkellin > Simeskellina > Ammivisnagen > Ammi-khellin > Interkhellin > Cardio-khellin > Cardio-Khellin > 5,8-Dimethoxy-2-methyl-6,7-furanochromone > 5,8-Dimethoxy-2-methyl-4',5'-furo-6,7-chromone > 5,8-Dimethoxy-2-methyl-4',5'-furano-6,7-chromone > 4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g][1]benzopyran > 4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g]-1,2-chromene > 4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz-[f]indene > 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one > WLN: T C566 DO JV MOJ BO1 HO1 L1 > 5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl- > 5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl- $$$$ 14975 CML DOM 08121414022D 39 43 0 0 0 0 0 0 0 0999 V2000 4.6471 1.5000 0.0000 H 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 7.2452 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 5.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 H 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 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 12.4414 3.0000 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 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 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 9.8433 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 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 4.9222 7.8461 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 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 12.9904 6.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 6.5491 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 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 1 1 6 0 0 0 16 2 1 6 0 0 0 24 3 1 1 0 0 0 13 4 1 0 0 0 0 4 18 1 0 0 0 0 15 5 1 1 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 19 8 1 1 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 36 1 1 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 6 0 0 0 13 16 1 0 0 0 0 13 32 1 6 0 0 0 14 15 1 0 0 0 0 14 35 1 6 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 1 0 0 0 17 24 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 33 1 1 0 0 0 21 22 1 0 0 0 0 21 30 1 1 0 0 0 22 26 1 0 0 0 0 22 29 1 6 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 28 31 1 0 0 0 0 38 39 1 0 0 0 0 M END > 14975 > October 2011 > DTP/NCI DIS export via PP > 1448-23-3 > Consistent with Molecular Formula > C25H36O10 > 497 > MK-53 > Glaumeba > Glarubin > Glaucarubin > GLAUCARUBINE > Simarubaceae > .beta.-Kirondrin > .alpha.-Kirondrin > WLN: T C66665/BQ 3AAB S AX KOV RO FUTJ C1 DQ EQ G1 MOVXQ2&1 O1 PQ QQ > Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,2.alpha.,11.beta.,12.alpha.,15.beta.(S)]- > Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,2,3,3a.beta.,4,6a.beta.,7,7a.alpha.,10,11,11a,11b.alpha.-dodecahydro-1.alpha.,2.alpha.,4.beta.,10.alpha.,11.beta.-pentahydroxy-3.alpha.,8,11a.beta.-trimethyl-5H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5-one $$$$ 26326 CML DOM 08121414022D 18 20 0 0 0 0 0 0 0 0999 V2000 5.9123 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -4.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 1.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -4.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 0.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4613 -6.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -5.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 16 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 26326 > October 2011 > DTP/NCI DIS export via PP > 4707-32-8 > Consistent with Molecular Formula > C15H14O3 > 242 > LAPACHONE, BETA > .beta.-Lapachone > 2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl- > 2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl- $$$$ 32979 CML DOM 08121414022D 25 28 0 0 0 0 0 0 0 0999 V2000 9.3493 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 0.7500 0.0000 C 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 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 2 0 0 0 0 4 8 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 6 10 2 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 17 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 20 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 14 16 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END > 32979 > October 2011 > DTP/NCI DIS export via PP > 475-67-2 > Consistent with Molecular Formula > C20H23NO4 > 341 > Luteanin > Izokoridin > Artabotrin > Artabotrine > Isocorydine > ISOCORYDINE > d-Isocorydine > S-(+)-Isocorydine > L-(+)-Isocorydine > (+)-(S)-Isocorydine > Luteanine (aporphine) > Lindcarpine, N,O-dimethyl- > Lindcarpine, N,O-dimethyl-* > Aporphin-11-ol, 1,2,10-trimethoxy- > 4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)- > 6a.alpha.-Aporphin-11-ol, 1,2,10-trimethoxy- > Luteanine $$$$ 45383 CML DOM 08121414022D 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 $$$$ 62709 CML DOM 08121414022D 40 44 0 0 0 0 0 0 0 0999 V2000 -4.1716 -13.7745 0.0000 N 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 -2.6883 -6.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -5.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -5.4005 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 -1.5735 -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 1.0245 -7.7745 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 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 -1.5735 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -11.5245 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 -4.1716 -12.2745 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 -6.7697 -13.7745 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 -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 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 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -14.5245 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 -11.9658 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2745 0.0000 O 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 -9.3678 -13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 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 -3.5047 -4.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 1 16 1 0 0 0 0 2 17 2 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 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 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 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 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 24 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 33 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 33 34 2 0 0 0 0 33 35 1 0 0 0 0 37 38 1 0 0 0 0 M END > 62709 > October 2011 > DTP/NCI DIS export via PP > 15964-31-5 > Consistent with Molecular Formula > C28H27N5O7 > 546 > IPAS > NSC-62709 > Imidazoquinoline > THOS Streptonigrin > Streptonigrin tetrahydrooxime > Isopropylideneazastreptonigrin > Isopropylidine azastreptonigrin > STREPTONIGRIN-AZA, ISOPROPYLIDENE > Azastreptonigrin, isopropylidene- > Streptonigrin, tetrahydro-, pseudooxime > Picolinic acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo[4,5-h]quinolin-8-yl)- > Picolinic acid, 5-amino-4-(2,3-dihydro-3,4-dimethoxy-2-hydroxyphenyl)-6-(2,2-dimethyl-4-methoxy-5-oxo-5H-imidazo[4,5-h]quinolin-8-yl)-3-methyl- > 2-Pyridinecarboxylic acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo[4,5-h]quinolin-8-yl)-3-methyl- > Picolinic acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo[4,5-h]quinolin-8-yl)-3-methyl- $$$$ 85236 CML DOM 08121414022D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8099 -2.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 2.2844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -1.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 2.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -2.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -2.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 10 2 1 6 0 0 0 13 3 1 6 0 0 0 8 4 1 6 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 1 0 0 0 16 21 1 6 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 M END > 85236 > October 2011 > DTP/NCI DIS export via PP > 6754-13-8 > Consistent with Molecular Formula > C15H18O4 > 262 > PF 56 > HELENALIN > Helenalin > WLN: T C575 DYVO MV KUTJ A1 BQ DU1 I1 > Azuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,4.alpha.,4a.beta.,7a.alpha.,8.alpha.,9a.alpha.)]- > Ambrosa-2,11(13)-dien-12-oic acid, 6.alpha.,8.beta.-dihydroxy-4-oxo-, 12,8-lactone $$$$ 105388 CML DOM 08121414022D 48 48 0 0 0 0 0 0 0 0999 V2000 -3.0911 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2872 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8853 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4834 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5863 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1844 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -6.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -6.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2872 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8853 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4834 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -7.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5863 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1844 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -5.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1305 -7.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -5.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6795 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0815 -1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6796 -9.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6305 -10.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -11.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6305 -12.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3805 -13.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7824 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1844 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6305 -15.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5863 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -10.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -7.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -6.4573 0.0000 O 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 1 45 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 3 9 1 0 0 0 0 4 11 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 47 1 0 0 0 0 13 28 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 31 2 0 0 0 0 16 28 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 44 1 0 0 0 0 24 43 1 0 0 0 0 25 42 1 0 0 0 0 26 40 1 0 0 0 0 27 39 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 41 1 0 0 0 0 M END > 105388 > October 2011 > DTP/NCI DIS export via PP > 6834-98-6 > Consistent with Molecular Formula > C35H58O12 > 671 > S 232 > LAGOSIN > Lagosin > Cogomycin > Pentamycin > Oxacyclooctacosa-17,19,21,23,25-pentaen-2-one, 4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl- > WLN: T-28-OV RU TU VU A&U C&UTJ CYQ5 DQ FQ HQ JQ LQ NQ OQ PQ R1 E&Q F&1 > Fungichromin > Fungichromin $$$$ 129536 CML DOM 08121414022D 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 $$$$ 5113 CML DOM 08121414022D 31 34 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 3.5221 8.8995 0.0000 O 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 7.4192 11.1495 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 8.7182 11.8995 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 8.7182 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 4.8211 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 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 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 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 -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 -1.8522 5.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 0.9093 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 4.0431 -0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 11.8995 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 11.3163 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 14 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 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 29 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 11 13 1 0 0 0 0 12 31 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 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 2 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 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 28 1 0 0 0 0 M END > 5113 > October 2011 > DTP/NCI DIS export via PP > 572-03-2 > Consistent with Molecular Formula > C25H24O6 > 420 > POMIFERIN $$$$ 9665 CML DOM 08121414022D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0245 6.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 4.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 8.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 5.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 6.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 7.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 6.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 7.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 7.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 8.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3647 8.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8777 10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 7.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 8 1 1 1 0 0 0 7 2 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 6 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 6 0 0 0 11 12 1 0 0 0 0 12 14 1 6 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 9665 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H26O4 > 282 > Gelcohol > Alcohol-I from Fumagillin > Alcohol-I from fumagillin > Alcohol-I from funagillin > FUMAGILLIN, ALCOHOL I ORIGIN > 1-Oxaspiro[2.5]octan-6-ol, 4-(2,3-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy- $$$$ 15780 CML DOM 08121414022D 33 35 0 0 0 0 0 0 0 0999 V2000 -10.4772 1.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4772 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 -4.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 -4.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7272 2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4772 1.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7272 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 0.2886 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 -9.0000 -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 -6.7500 -4.6471 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 -13.4772 4.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 5.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4772 4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9772 1.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4772 -1.0105 0.0000 O 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 -7.5000 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -0.7500 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 -2.5098 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -6.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -6.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 -5.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -7.0558 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 11 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 6 5 1 1 0 0 0 6 26 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 17 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 21 1 0 0 0 0 12 13 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 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 18 19 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 32 33 3 0 0 0 0 M END > 15780 > October 2011 > DTP/NCI DIS export via PP > 29883-15-6 > Consistent with Molecular Formula > C20H27NO11 > 457 > AMYGDALIN > AMYGDALIN > D-Amygdalin > Amygdaloside > (R)-Amygdalin > Mandelonitrile-.beta.-gentiobioside > D(-)-Mandelonitrile-.beta.-D-gentiobioside > Benzeneacetonitrile, .alpha.-((6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-, (R)- > Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy]-, (R)- > Amygdalin $$$$ 29854 CML DOM 08121414022D 47 52 0 0 0 0 0 0 0 0999 V2000 13.2649 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8721 14.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8758 13.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7410 14.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3511 13.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2493 15.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3676 13.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4695 12.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9777 12.5282 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 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 11.9658 12.2745 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 9.3678 12.2745 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 15.8630 10.0246 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 10.0245 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 11.9658 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 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 1.5735 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 1.5735 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 -1.0245 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 1.5735 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 -1.0245 7.7745 0.0000 O 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 4.1716 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 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 11.5245 0.0000 O 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 6.7697 12.2745 0.0000 O 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 8.0687 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6227 16.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0126 17.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 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 4 46 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 2 0 0 0 0 10 17 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 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 40 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 1 0 0 0 0 19 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 46 47 1 0 0 0 0 M END > 29854 > October 2011 > DTP/NCI DIS export via PP > 6335-49-5 > Consistent with Molecular Formula > C35H44N2O9 > 637 > ISORESCINNAMINE, DIHYDRO- > Isorescinnamine, dihydro- $$$$ 32982 CML DOM 08121414022D 27 28 0 0 0 0 0 0 0 0999 V2000 -18.9365 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -4.5000 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 -17.6375 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -2.2500 0.0000 O 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 -5.2500 0.0000 O 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 -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 -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 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 -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 -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 -2.2500 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 -2.0490 -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 6 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 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 11 2 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 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 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 27 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 END > 32982 > October 2011 > DTP/NCI DIS export via PP > 458-37-7 > Consistent with Molecular Formula > C21H20O6 > 368 > Haidr > Halud > Halad > Yo-Kin > Haldar > Souchet > Curcuma > CURCUMIN > Gelbwurz > Curcumin > Turmeric > C.I. 75300 > Yellow Root > Kacha Haldi > Terra Merita > Merita Earth > Safran d'Inde > Yellow Ginger > Indian Saffron > Tumeric yellow > Turmeric yellow > Diferuloylmethane > C.I. Natural Yellow 3 > WLN: 1OR BQ E1U1V1V1U1R DQ CO1 > 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)- > 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)- $$$$ 45923 CML DOM 08121414022D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -3.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 15 2 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 M END > 45923 > October 2011 > DTP/NCI DIS export via PP > 298-81-7 > Consistent with Molecular Formula > C12H8O4 > 216 > Methoxsalen > 8-MOP > Methoxa-Dome > 8-Methoxypsoralen > Oxsoralen > 8-Methoxy-2',3',6,7-furocoumarin > 8-Methoxypsoralene > Puvalen > Ammodin > Oxoralen > Ammoidin > Meloxine > Meladoxen > Meladinine > Methoxalen > Xanthotoxin > Oxypsoralen > Xanthotoxine > 8-Methoxy-4',5',6,7-furocoumarin > New-Meladinin > 8-Methoxy(furano-3'.2':6.7-coumarin) > 8-Methoxy-[furano-3'.2':6.7-coumarin] > 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone > 8-MP > NCI-C55903 > WLN: T C566 DO LVOJ BO1 > XANTHOTOXIN > 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy- > 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy- > Meladinin $$$$ 67574 CML DOM 08121414022D 67 74 0 0 0 0 0 0 0 0999 V2000 9.9956 -10.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -3.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2654 -11.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -6.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -9.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -5.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -6.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -5.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -6.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 -3.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 -3.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0202 -5.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -6.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -8.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0202 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -8.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1115 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -7.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4222 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0202 -10.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4222 -10.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9956 -8.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3854 -6.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8936 -6.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1139 -9.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -11.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6221 -9.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -4.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -7.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7570 -12.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -6.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -6.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -4.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -9.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6183 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 -11.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7965 -10.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7607 -11.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3095 -9.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1119 -1.9007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4110 -2.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8619 -0.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8129 -1.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3619 -3.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6854 -12.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1626 -11.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1724 -13.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6951 -13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7390 -5.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7810 -6.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 -3.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6079 -3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -2.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5320 -12.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -12.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 35 1 0 0 0 0 1 66 1 0 0 0 0 39 2 1 6 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 31 3 1 1 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 4 26 1 0 0 0 0 26 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 45 1 6 0 0 0 8 9 1 0 0 0 0 9 39 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 34 1 1 0 0 0 11 12 1 0 0 0 0 11 61 1 0 0 0 0 12 15 2 0 0 0 0 12 65 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 19 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 65 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 6 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 37 1 0 0 0 0 30 48 1 1 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 42 1 1 0 0 0 37 57 1 0 0 0 0 40 41 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 52 55 2 0 0 0 0 52 56 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 66 67 2 0 0 0 0 M END > 67574 > October 2011 > DTP/NCI DIS export via PP > 2068-78-2 > Consistent with Molecular Formula > C46H56N4O10.H2O4S > 923 > Vincristine sulfate > Vincristine > Onkovin > Leurocristine sulfate > Oncovin > VCR sulfate > Alkaloid extracted from Vinca rosea Linn > Vincasar > Vincrex > Kyocristine > Lilly 37231 > LCR > Vincrisul > 37231 > NSC67674 > NSC 67574 > Vincristine, sulfate > LEUROCRISTINE SULFATE > Leurocristine, sulfate > Leurocristine sulfate (1:1) > Leurocristine sulfate (1:1) (salt) > VINCRISTINE SULFATE > LEUROCRISTINE > VINCRISTINE > Vincaleukoblastine, 22-oxo-, sulfate (1:1) (salt) > Leurocristine, sulfate (1:1) (salt) $$$$ 85239 CML DOM 08121414022D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0129 5.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 7.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 3.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 2.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 8.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 5.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 3.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 8.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 5.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 4.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 3.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 5.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 9.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 8.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 85239 > October 2011 > DTP/NCI DIS export via PP > 508-59-8 > Consistent with Molecular Formula > C15H18O4 > 262 > Parthenin > Parthenicin > Azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]- > 10.alpha.H-Ambrosa-2,11(13)-dien-12-oic acid, 1,6.beta.-dihydroxy-4-oxo-, .gamma.-lactone $$$$ 107067 CML DOM 08121414022D 37 40 0 0 0 0 0 0 0 0999 V2000 0.0031 5.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 7.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 3.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 5.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 3.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 7.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 6.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2111 2.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3681 6.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1076 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2567 3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6663 4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9267 5.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8153 3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5549 2.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2249 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9972 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3913 4.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 7.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 7.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 5.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 4.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 4.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 5.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 4.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8294 3.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3739 3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6243 2.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2693 1.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 8.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 8.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 2.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4853 5.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6601 0.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 2 0 0 0 0 20 4 1 0 0 0 0 24 4 1 0 0 0 0 24 5 1 6 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 25 7 1 1 0 0 0 25 8 1 0 0 0 0 8 9 1 6 0 0 0 8 11 1 0 0 0 0 8 34 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 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 28 2 0 0 0 0 17 36 1 0 0 0 0 18 30 2 0 0 0 0 19 27 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 6 0 0 0 21 22 1 0 0 0 0 21 31 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 33 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 37 1 0 0 0 0 30 37 1 0 0 0 0 M END > 107067 > October 2011 > DTP/NCI DIS export via PP > 34429-70-4 > Consistent with Molecular Formula > C22H27NO7 > 417 > U 29275 > TIRANDAMYCIN > Tirandamycin > Triandamycin $$$$ 133100 CML DOM 08121414022D 51 53 0 0 0 0 0 0 0 0999 V2000 -14.6357 9.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1377 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2475 10.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1219 11.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6875 12.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 5.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 12.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6843 7.7944 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -5.4409 3.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1888 2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 7.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 9.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6888 2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 10.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 12.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4367 3.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4974 5.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2474 6.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2474 7.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4368 16.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7359 15.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1378 15.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8217 16.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 13.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7359 13.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1378 13.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1889 14.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4368 13.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6889 14.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4975 12.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6874 4.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4916 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9436 1.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2510 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0569 -0.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7524 0.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9930 1.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3499 2.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7986 10.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0349 16.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4368 17.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 1.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8847 15.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7288 17.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 13.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 11.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8846 1.3455 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 15 1 0 0 0 0 2 18 1 0 0 0 0 2 35 1 6 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 41 1 6 0 0 0 4 27 1 0 0 0 0 5 32 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 46 1 6 0 0 0 7 17 2 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 1 0 0 0 11 15 1 0 0 0 0 11 39 1 1 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 51 1 1 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 6 0 0 0 19 20 1 0 0 0 0 19 33 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 43 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 45 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 1 8 1 M END > 133100 > October 2011 > DTP/NCI DIS export via PP > 15105-92-7 > Consistent with Molecular Formula > C37H47NO12.Na > 721 > Rifocin > Rifamycin > RIFAMYCIN SV > Rifamycin SV > Rifamycin sodium salt > Monosodium rifamycin SV > 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, monosodium salt > Rifamycin, monosodium salt > 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. > 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, monosodium salt $$$$ 5159 CML DOM 08121414022D 51 57 0 0 0 0 0 0 0 0999 V2000 -7.4297 -11.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1526 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4408 -6.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2230 -11.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 -2.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2907 -2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -11.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 -11.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1193 -11.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 -4.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -9.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3139 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 -9.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0266 -5.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 -8.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7624 -7.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -6.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 -6.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3834 -8.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -7.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1757 -2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1535 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4862 -2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1767 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5094 -4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5789 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8894 -9.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5557 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9116 -4.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -4.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7735 -2.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4872 -9.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8199 -5.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2916 -9.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6939 -9.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -6.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -8.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3602 -7.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8430 -6.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8884 -2.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9126 -11.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6243 -5.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2453 -6.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -2.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7503 -0.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7745 -8.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1072 -4.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3148 -11.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 44 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 7 13 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 14 2 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 33 1 0 0 0 0 20 41 1 0 0 0 0 21 38 2 0 0 0 0 21 41 1 0 0 0 0 22 39 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 29 44 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 31 42 1 0 0 0 0 31 46 1 0 0 0 0 32 43 1 0 0 0 0 32 45 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 M END > 5159 > October 2011 > DTP/NCI DIS export via PP > 6377-18-0 > Consistent with Molecular Formula > C32H32O14 > 641 > U-7257 > X 465A > NSC 5159 > Lambdamycin > CHARTREUSIN > Antibiotic X-465A > Chartreusin, dihydrate > WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 > WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 > WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 &QH 2 > WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 &QH 2 > Benzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-5,12-dione, 10-[[6-deoxy-2-O-(6-deoxy-3-O-methyl-.alpha.-D-galactopyranosyl)-.beta.-D-galactopyranosyl]oxy]-6-hydroxy-1-methyl- > Chartreusin $$$$ 11440 CML DOM 08121414022D 27 30 0 0 0 0 0 0 0 0999 V2000 -14.2961 1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8695 3.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0556 -3.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -3.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 -0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7840 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3941 0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8859 0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4960 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9878 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5638 -3.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7676 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8695 0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2594 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1575 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6657 -2.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -3.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2961 2.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9510 -5.9767 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.9372 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 10 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 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 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 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 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 M END > 11440 > October 2011 > DTP/NCI DIS export via PP > 6164-47-2 > Consistent with Molecular Formula > C20H19NO5.ClH > 390 > PROTOPINE > ARGEMONINE > ARGEMONINE (PROTOPINE > Protopine hydrochloride > Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-, hydrochloride > 7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-, hydrochloride $$$$ 22070 CML DOM 08121414022D 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 $$$$ 30552 CML DOM 08121414022D 30 32 0 0 0 0 0 0 0 0999 V2000 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 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 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 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 13.7404 1.5000 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 5.9462 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 7.2452 0.7500 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 0.7500 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 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 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 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 15.0394 3.7500 0.0000 O 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 15.0394 0.7500 0.0000 O 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 8.2500 0.0000 C 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 11 1 0 0 0 0 1 12 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 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 25 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 8 22 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 27 1 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 13 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 30552 > October 2011 > DTP/NCI DIS export via PP > 6147-11-1 > Consistent with Molecular Formula > C24H26O6 > 410 > MANGOSTIN > Mangostin > 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- > Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- $$$$ 35611 CML DOM 08121414022D 62 69 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 6.8702 -7.3995 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 9.4683 -2.8995 0.0000 O 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 -4.6589 -11.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.6495 0.0000 O 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 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 8.1693 -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 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 10.7673 0.8505 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 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 10.7674 -9.6495 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 9.4683 -7.3995 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 4.2721 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -7.3995 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 0.3750 -8.1495 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 5.5712 -9.6495 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 -2.3506 -9.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -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 4.2722 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -12.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -13.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -10.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2569 -11.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2569 -13.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -13.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -13.1131 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 -3.6495 0.0000 O 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 18.9687 -2.0993 0.0000 Cl 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 2.9731 -11.1495 0.0000 C 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 12.0664 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -13.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -11.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -10.3995 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 -2.7687 -15.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 1.6005 0.0000 O 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 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 -8.5560 -10.8631 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 12 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 6 44 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 10 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 23 24 1 0 0 0 0 23 30 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 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 34 1 0 0 0 0 29 50 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 37 45 1 0 0 0 0 37 53 1 0 0 0 0 38 45 1 0 0 0 0 39 44 1 0 0 0 0 39 57 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 62 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 60 61 1 0 0 0 0 M END > 35611 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C45H73NO15.ClH > 905 > SOLANINE > Solanine, hydrochloride $$$$ 51001 CML DOM 08121414022D 59 62 0 0 0 0 0 0 0 0999 V2000 2.4310 6.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -0.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6463 -0.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6649 4.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 7.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7170 10.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2659 13.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 5.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 4.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 4.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 5.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4377 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 3.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3540 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1682 7.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2040 9.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6552 6.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1779 6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7268 8.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7528 11.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 11.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 12.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 13.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3017 14.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 7.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9971 3.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 7.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 8.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 7.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 1.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1328 3.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 3.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6198 4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6910 7.7186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6910 7.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6454 8.2395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6096 7.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1584 9.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7887 12.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 12.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8147 15.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8603 15.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3733 16.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 16.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 17.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 17.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 16.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 18.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 21 2 1 6 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 20 2 0 0 0 0 11 5 1 6 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 29 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 38 1 6 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 6 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 6 0 0 0 17 19 1 0 0 0 0 18 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 37 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 52 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 M END > 51001 > October 2011 > DTP/NCI DIS export via PP > 4564-87-8 > Consistent with Molecular Formula > C42H67NO16 > 842 > M-4209 > CARBOMYCIN > Carbomycin > Magnamycin A > Deltamycin A4 > GS MAI 5201 52 3 > GS-MAI 5201-52-3 > Carbomycin acetate > 9-Deoxy-12,13-epoxy-9-oxoleucomycin V 3-acetate 4(sup b)-(3-methylbutanoate) > Leucomycin V, 9-deoxy-12,13-epoxy-9-oxo-, 3-acetate 4(sup b)-(3-methylbutanoate > Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate), (12R,13S)- > Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate), (12R,13S)- > WLN: T3-17- BO GOV PV QUTJ EOV1 JOVY2&1 KO1 M1VH O1 NO- BT6OTJ CQ DN2&2 F1 EO- BT6OTJ DQ D1 EQ F1 > 10-Hexadecenoic acid, 5-[[4-(diemthylamino)tetrahydro-3-hydroxy-6-methyl-5-[(tetrahydro-4,5-dihydroxy-4,6-dimethylpyran-2-yl)oxy]pyran-2-yl]oxy]-12,13-epoxy-6-(formylmethyl)-3,15-dihydroxy-4-methoxy-8-methyl-9-oxo-, .omega.-lactone, acetate, isovalerate > 10-Hexadecenoic acid, 5-[[4-(diemthylamino)tetrahydro-3-hydroxy-6-methyl-5-[(tetrahydro-4,5-dihydroxy-4,6-dimethylpyran-2-yl)oxy]-pyran-2-yl]oxy]-12,13-epoxy-6-(formylmethyl)-3,15-dihydroxy-4-methoxy-8-methyl-9-oxo-,.omega.-lactone, acetate, isovalerate > Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate), (12S,13S)- > Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate), (12S,13S)- > Carbomycin A > Magnamycin $$$$ 71795 CML DOM 08121414022D 20 23 0 0 0 0 0 0 0 0999 V2000 -10.3563 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -6.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 20 1 0 0 0 0 M END > 71795 > October 2011 > DTP/NCI DIS export via PP > 519-23-3 > Consistent with Molecular Formula > C17H14N2 > 246 > NSC 71795 > Ellipticine > ELLIPTICINE > Elliptisine > ELLIPTICINE > 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole > WLN: T D6 B656 FN LMJ C1 J1 > 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl- > 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl- $$$$ 87511 CML DOM 08121414022D 28 31 0 0 0 0 0 0 0 0999 V2000 -10.1383 2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0345 -5.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 -4.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -1.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 -0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -3.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -3.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -4.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9442 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0992 -1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4400 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7501 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0908 -1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2459 -3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0992 -4.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2850 0.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7808 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8967 -4.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2934 0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 1.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -6.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -4.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 21 2 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 21 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 8 1 0 0 0 0 7 26 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 2 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 22 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 20 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 87511 > October 2011 > DTP/NCI DIS export via PP > 549-06-4 > Consistent with Molecular Formula > C19H14O9 > 386 > STICTIC ACID > Stictic acid > Isophthalaldehydic acid, 2-[(3-carboxy-.alpha.2,.alpha.2,4,6-tetrahydroxy-2,5-xylyl)oxy]-4-methoxy-6-methyl-, .gamma.-lactone, .epsilon.-lactone $$$$ 114344 CML DOM 08121414022D 21 22 0 0 0 0 0 0 0 0999 V2000 -11.5173 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9192 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9192 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5173 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8163 1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5173 4.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9192 4.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 13 3 1 6 0 0 0 3 4 1 1 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 20 21 1 0 0 0 0 M END > 114344 > October 2011 > DTP/NCI DIS export via PP > 3615-05-2 > Consistent with Molecular Formula > C15H16O5 > 276 > ASCOCHITINE > Ascochitine > Aschchitine from B624868 K051 $$$$ 145118 CML DOM 08121414022D 36 37 0 0 0 0 0 0 0 0999 V2000 10.7632 5.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 5.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5835 4.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 6.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7257 6.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0254 3.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 2.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 5.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0248 5.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7257 8.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1163 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 8.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 8.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8302 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3093 1.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9979 0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7459 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 7.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1930 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9092 3.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 8.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 9.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 7.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 0.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 7.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 4.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 5.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 6.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 4.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 10.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.7235 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 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 11 15 1 0 0 0 0 31 32 2 0 0 0 0 6 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 M END > 145118 > October 2011 > DTP/NCI DIS export via PP > 23623-31-6 > Consistent with Molecular Formula > C25H33NO7 > 460 > T 2636C > T-2636C > LANKACIDIN C > Lankacidin C $$$$ 5366 CML DOM 08121414022D 32 36 0 0 0 0 0 0 0 0999 V2000 3.7887 9.9831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 8.4162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 8.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 6.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 11.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 9.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 12.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 11.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 11.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 12.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 11.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 9.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 9.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 9.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 9.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 7.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 6.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 6.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 5.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 5.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 5.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 3.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2931 10.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 9.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 7.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 17 2 1 6 0 0 0 16 3 1 1 0 0 0 17 4 1 0 0 0 0 4 23 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 13 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 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 18 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 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 24 29 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 5366 > October 2011 > DTP/NCI DIS export via PP > 128-62-1 > Consistent with Molecular Formula > C22H23NO7 > 413 > Opian > Lyobex > Capval > Vadebex > Opianin > Nipaxon > Terbenol > Longatin > NSC 5366 > Narcotin > Narkotin > Nectadon > Nicolane > Noscapal > Noscapin > Opianine > Noscapine > NARCOTINE > Coscotabs > Narcosine > Narcompren > Noscapalin > Tusscapine > Narcotussin > Key-Tusscapine > Methoxyhydrastine > .alpha.-Narcotine > 1-.alpha.-Narcotine > Hederix (free base) > O-Methylnarcotoline > L-.alpha.-Narcotine > Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)- > WLN: T C566 DO FO KN EH & & TJ HO1 K1 J-DT56 BVO DHJ HO1 IO1 > 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]- > Narcotine > Coscopin $$$$ 11926 CML DOM 08121414022D 25 28 0 0 0 0 0 0 0 0999 V2000 4.4495 10.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 11.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 11.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 9.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 9.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 8.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5606 7.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 6.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 7.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 8.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 7.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 5.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 5.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 6.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 4.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 4.2301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2311 4.4389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1838 2.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 6.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7804 5.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1571 7.2522 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 2 3 1 0 0 0 0 2 4 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 23 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 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 13 20 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 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 20 1 21 -1 M END > 11926 > October 2011 > DTP/NCI DIS export via PP > 313-67-7 > Consistent with Molecular Formula > C17H11NO7 > 341 > TR 1736 > Tardolyt > Aristolochin > Aristolochic acid > ARISTOLOCHIC ACID > ARISTOLOCHIC ACID > Aristolochic acid I > Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro- > Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro- $$$$ 22842 CML DOM 08121414022D 20 23 0 0 0 0 0 0 0 0999 V2000 2.9731 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7757 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2840 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6739 -3.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0473 -4.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6574 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9290 -5.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -3.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 22842 > October 2011 > DTP/NCI DIS export via PP > 479-13-0 > Consistent with Molecular Formula > C15H8O5 > 268 > Cumostrol > Coumestrol > Cumoestrol > 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, .delta.-lactone > 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- > 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- $$$$ 31048 CML DOM 08121414022D 43 47 0 0 0 0 0 0 0 0999 V2000 10.6668 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 12.2745 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 11.9658 12.2745 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 10.0245 0.0000 C 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 2.8726 10.0245 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 10.6668 10.0245 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 5.4706 8.5245 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 -0.4641 7.3689 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 0.4245 9.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 7.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 10.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 9.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 11.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 12.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 13.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 13.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 14.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 11.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 11.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 8.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 10.7745 0.0000 O 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 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 13.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 13.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 15.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 6.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 4.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 14.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 8.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 5.8917 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 10.6668 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 14.5245 0.0000 C 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 42 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 32 1 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 6 30 1 0 0 0 0 6 11 1 0 0 0 0 7 30 1 0 0 0 0 7 12 2 0 0 0 0 8 29 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 28 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 31 2 0 0 0 0 16 41 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 27 1 0 0 0 0 22 26 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 35 1 0 0 0 0 32 43 1 0 0 0 0 37 40 1 0 0 0 0 M END > 31048 > October 2011 > DTP/NCI DIS export via PP > 13241-33-3 > Consistent with Molecular Formula > C28H34O15 > 611 > NEOHESPERIDIN > Hesperetin 7-neohesperidoside > 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- > Neohesperidin $$$$ 36351 CML DOM 08121414022D 25 29 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 8.3806 11.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4825 10.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8724 11.6485 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 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 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 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 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 0.2745 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 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 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 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 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 0.2745 2.5245 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 7 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 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 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 36351 > October 2011 > DTP/NCI DIS export via PP > 29074-38-2 > Consistent with Molecular Formula > C20H21NO4 > 339 > DL-Canadine > CANADINE (DL-) > (.+-.)-Canadine > Canadine, (.+-.)- > (.+-.)-Tetrahydroberberine > 6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10,dimethoxy-, (.+-.)- > Berbine, 9,10-dimethoxy-2,3-(methylenedioxy)-, (.+-.)- $$$$ 56464 CML DOM 08121414022D 49 55 0 0 0 0 0 0 0 0999 V2000 6.8206 -4.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2022 -5.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -1.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6082 -0.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 2.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9446 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1946 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 -1.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -3.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -3.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8206 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 -4.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9446 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9409 -3.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -3.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -3.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8206 -6.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -1.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3696 -0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 -7.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 -9.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9025 -5.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5906 -6.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 -3.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -3.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4446 -5.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4446 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2265 1.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 4.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 1.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 17 2 1 1 0 0 0 11 3 1 6 0 0 0 12 4 1 1 0 0 0 7 5 1 1 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 38 1 6 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 1 0 0 0 9 16 1 0 0 0 0 9 47 1 6 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 1 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 1 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 1 0 0 0 19 22 1 1 0 0 0 19 20 1 0 0 0 0 20 32 1 6 0 0 0 21 23 1 0 0 0 0 21 31 1 6 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 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 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 48 49 1 0 0 0 0 M END > 56464 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C34H47NO11 > 646 > ACONITINE > Aconitine $$$$ 72116 CML DOM 08121414022D 30 34 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 -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 -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 -3.6226 -1.2255 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 1 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 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 24 25 1 0 0 0 0 24 28 1 6 0 0 0 25 30 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 72116 > October 2011 > DTP/NCI DIS export via PP > 84-37-7 > Consistent with Molecular Formula > C21H26N2O3 > 354 > .psi.-Yohimbine > PSEUDOYOHIMBINE > Pseudoyohimbine > Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (3.beta.,16.alpha.,17.alpha.)- > 3.beta.-Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester $$$$ 89671 CML DOM 08121414022D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.7990 -4.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -6.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -3.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -6.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -3.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -6.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -5.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -4.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1693 -5.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -7.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -2.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0981 -3.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -2.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7990 -6.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9137 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3036 -8.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 -8.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -6.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0536 -9.8737 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 6 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 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 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 1 0 0 0 17 12 1 6 0 0 0 21 13 1 1 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 19 22 1 6 0 0 0 20 21 1 0 0 0 0 M END > 89671 > October 2011 > DTP/NCI DIS export via PP > 60132-23-2 > Consistent with Molecular Formula > C16H24O4 > 280 > Lunatin > Cyanein > Cyanaein > Decumbin > B 174987 > Ascotoxin > Nectrolide > Brefeldin A > BREFELDIN A > BREFELDIN A > Synergisidin > (+)-Brefeldin A > Antibiotic from Penicillium cyaneum > Pfizer B 174987 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)- > 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a.beta.,12,13,14,14a.alpha.-decahydro- 1.beta.,13.alpha.-dihydroxy-6.beta.-methyl- $$$$ 118343 CML DOM 08121414022D 19 20 0 0 0 0 0 0 0 0999 V2000 -6.7697 -6.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 1 0 0 0 10 11 1 0 0 0 0 10 19 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 M END > 118343 > October 2011 > DTP/NCI DIS export via PP > 10088-95-6 > Consistent with Molecular Formula > C12H12O5 > 236 > RADICININ > Stemphylone > 2,3-Dihydro-3.alpha.-hydroxy-2.beta.-methyl-7-propenyl-4H,5H-pyrano[4,3-b]pyran-4,5-dione > WLN: T66 BVO GO JV&TJ D1U2 H1 IQ > 4H,5H-Pyrano[4,3-b]pyran-4,5-dione, 2,3-dihydro-3-hydroxy-2-methyl-7-(1-propenyl)-, [2S-[2.alpha.,3.beta.,7(E)]]- > 4H,5H-Pyrano[4,3-b]pyran-4,5-dione, 2,3-dihydro-3.alpha.-hydroxy-2.beta.-methyl-7-propenyl- > Radicinin $$$$ 150817 CML DOM 08121414022D 64 66 0 0 0 0 0 0 0 0999 V2000 2.0490 6.7500 0.0000 O 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 18.9365 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 9.7500 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 9.8433 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 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 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 21.5346 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 20.2356 6.7500 0.0000 C 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 18.9365 4.5000 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 2.2500 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 15.0394 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 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 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 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 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 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 24.1327 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 5.2500 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 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 11.2500 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 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 5.2500 0.0000 O 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 25.4317 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 41 1 0 0 0 0 2 24 2 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 4 23 1 0 0 0 0 4 46 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 57 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 58 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 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 56 1 0 0 0 0 14 15 1 0 0 0 0 14 55 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 54 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 23 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 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 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 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 52 1 0 0 0 0 40 42 1 0 0 0 0 40 49 1 0 0 0 0 41 42 1 0 0 0 0 41 48 1 0 0 0 0 42 51 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 63 1 0 0 0 0 44 47 1 0 0 0 0 44 64 1 0 0 0 0 45 46 1 0 0 0 0 45 61 1 0 0 0 0 47 62 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 M END > 150817 > October 2011 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - Could not find formula fragment for C47H75NO16 in C47H75NO18 > C47H75NO18 > 942 > Nysert > Nilstat > Biofanal > NYSTATIN > Nystatin > Stamicin > Diastatin > O-V Statin > Korostatin > Stamicina (stamycin) $$$$ 7524 CML DOM 08121414022D 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) $$$$ 12097 CML DOM 08121414022D 16 18 0 0 0 0 0 0 0 0999 V2000 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 12097 > October 2011 > DTP/NCI DIS export via PP > 635-78-9 > Consistent with Molecular Formula > C12H7NO3 > 213 > RESORUFIN > Resorufin > Resorufine > 7-Hydroxyphenoxazin-3-one > 3H-Phenoxazin-3-one, 7-hydroxy- > 3H-Phenoxazin-3-one, 7-hydroxy- $$$$ 23969 CML DOM 08121414022D 25 28 0 0 0 0 0 0 0 0999 V2000 0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -9.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -11.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -13.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -8.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 18 23 1 0 0 0 0 21 22 2 0 0 0 0 M END > 23969 > October 2011 > DTP/NCI DIS export via PP > 6879-74-9 > Consistent with Molecular Formula > C22H35NO2 > 346 > Himbacine > HIMBAFCINE $$$$ 31867 CML DOM 08121414022D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8214 -8.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -11.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -7.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -8.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -10.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -11.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -12.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -11.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -12.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -9.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -8.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -9.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -10.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -10.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -11.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -13.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -13.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -15.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -16.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -17.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -8.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -8.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -7.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 -8.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -9.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -9.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 -10.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 -13.8084 0.0000 O 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 9 1 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 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 10 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 13 22 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 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 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 31867 > October 2011 > DTP/NCI DIS export via PP > 6320-33-8 > Consistent with Molecular Formula > C23H26O6 > 398 > NORLOBARIC ACID, DECARBOXY- $$$$ 36398 CML DOM 08121414022D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 1 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 16 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 M END > 36398 > October 2011 > DTP/NCI DIS export via PP > 6270-97-9 > Consistent with Molecular Formula > C15H12O7 > 304 > TAXIFOLIN > QUERCETIN, DIHYDRO- $$$$ 58368 CML DOM 08121414022D 48 51 0 0 0 0 0 0 0 0999 V2000 -3.1311 18.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 16.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 19.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 16.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 16.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 20.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 18.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 14.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 14.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 21.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 19.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 13.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 20.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 19.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 20.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 19.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 21.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 22.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 20.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 18.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7609 22.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 21.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5391 21.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 19.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 17.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 17.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 23.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 18.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 16.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 16.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4309 24.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 15.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6914 25.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5800 23.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 13.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 16.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 13.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 11.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 10.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 9.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 8.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 7.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 6.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 4.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 4.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 4.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 19.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 2.6010 0.0000 H 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 5 1 0 0 0 0 3 6 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 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 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 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 35 37 2 0 0 0 0 37 38 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 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 17 18 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 1 47 1 0 0 0 0 46 48 1 0 0 0 0 M END > 58368 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H34O7.C12H23N > 640 > 733-2052 > Fugillin dicyclohexylamine salt > FUMAGILLIN DICYCLOHEXYLAMINE SALT > Fumagillin dicyclohexylamine salt > Fumagillin, compd. with dicyclohexylamine > Fumagillin, compd. with dicyclohexylamine (1:1) > 2,4,6,8-Decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl ester, compd. with dicyclohexylamine (1:1) $$$$ 76022 CML DOM 08121414022D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.8996 -11.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -8.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -17.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -14.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -10.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -11.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -11.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -10.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -12.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -12.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -13.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -13.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -12.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -13.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -14.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -14.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -15.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -15.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 -4.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -2.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 -12.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7967 -13.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -8.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -8.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -6.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -5.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -5.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -13.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -12.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 8 2 0 0 0 0 3 17 2 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 8 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 10 12 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 14 23 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 19 21 2 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 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 76022 > October 2011 > DTP/NCI DIS export via PP > 74578-01-1 > Consistent with Molecular Formula > C20H19NO6.C2H4O2 > 429 > THASPINE, ACETATE > Thaspine, acetate $$$$ 94600 CML DOM 08121414022D 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 $$$$ 122224 CML DOM 08121414022D 48 48 0 0 0 0 0 0 0 0999 V2000 0.1836 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 9.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 8.4588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 5.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 3.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 10.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 5.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 6.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 6.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 10.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2425 11.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9646 7.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 9.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2168 11.4414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2780 9.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 9.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 8.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 9.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4162 9.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 11.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8165 10.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7908 10.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8777 8.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 8.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4774 7.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 7.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 5.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 8.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 2.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 11.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 5.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9565 5.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4517 7.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5386 6.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1556 13.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 13.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 12.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 14.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 12.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 6 16 2 0 0 0 0 7 28 2 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 9 27 2 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 48 1 0 0 0 0 15 24 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 37 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 38 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 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > 122224 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C33H58N4O8 > 639 > SPORIDESMOLIDE I > Sporidesmolide I $$$$ 153858 CML DOM 08121414022D 51 54 0 0 0 0 0 0 0 0999 V2000 -0.6665 8.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 7.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 6.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 11.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 10.5390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 2.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 7.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2595 3.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6494 5.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 5.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 4.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 6.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5935 7.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 9.8850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8143 9.1358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9999 14.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2990 13.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 13.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 12.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 11.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 9.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4137 12.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 9.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9055 12.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0202 11.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5320 11.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 7.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 6.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0202 10.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 11.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6128 6.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 7.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9210 7.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2201 8.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7119 8.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 9.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 5.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4730 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5433 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 11.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 12.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 13.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 8.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 15.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5156 9.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3905 12.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5473 14.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 37 2 0 0 0 0 2 28 1 0 0 0 0 2 37 1 0 0 0 0 28 3 1 6 0 0 0 4 5 1 0 0 0 0 5 22 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 6 43 1 0 0 0 0 33 7 1 0 0 0 0 32 7 1 1 0 0 0 8 11 1 1 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 34 12 1 6 0 0 0 13 36 2 0 0 0 0 14 31 1 0 0 0 0 14 36 1 0 0 0 0 14 49 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 23 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 1 0 0 0 0 21 45 1 6 0 0 0 22 24 1 0 0 0 0 22 44 1 6 0 0 0 23 27 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 38 1 6 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 47 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 45 46 1 0 0 0 0 50 51 1 0 0 0 0 M END > 153858 > October 2011 > DTP/NCI DIS export via PP > 35846-53-8 > Consistent with Molecular Formula > C34H46ClN3O10 > 692 > MTS > Maysanine > Maytansin > MAYTANSINE > NSC 153858 > MAYTANSINE > MAYTANSINE > Maitansine > Maytansine > Alanine, N-acetyl-N-methyl-, 6-ester with 11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,24).0(3,5)]hexacosa-10,12,14[26],16,18-pentaene-8,23-dione > L-Alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, [1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*)]- > Maytansine(USAN > Maytansine (USAN) $$$$ 157035 CML DOM 08121414022D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3727 -1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3727 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -0.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -5.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -3.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 -5.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 1 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 6 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 1 0 0 0 5 19 1 0 0 0 0 6 17 1 1 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 20 2 0 0 0 0 M END > 157035 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H20O3 > 248 > Parthenolide > 4,5-.alpha.-Epoxy-6-.beta.-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone > 4,5-.alpha.-Epoxy-6-.beta.-hydroxygermacra-1(10,11(13)-dien-12-oic acid .gamma.-lactone > Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,7a,8, 10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bR)- (9CI)- $$$$ 209870 CML DOM 08121414022D 38 39 0 0 0 0 0 0 0 0999 V2000 0.2745 4.0245 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 4.1716 6.2745 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 8.0687 8.5245 0.0000 O 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 6.7697 10.7745 0.0000 O 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 -1.0245 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 1.5735 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 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 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 4.1716 7.7745 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 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 13.0245 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 -2.3236 5.5245 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 0.2745 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 2.8726 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 3.6586 4.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 4.8650 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 4.0245 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 10.8450 12.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8808 13.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 14.5245 0.0000 O 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 19 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 19 2 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 37 1 0 0 0 0 27 28 1 0 0 0 0 M END > 209870 > October 2011 > DTP/NCI DIS export via PP > 34698-88-9 > Consistent with Molecular Formula > C28H50O10 > 547 > A 31438 > ANTIBIOTIC A-31438 $$$$ 263164 CML DOM 08121414022D 23 23 0 0 0 0 0 0 0 0999 V2000 2.6424 1.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -1.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -0.9569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9097 -1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5978 -2.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 3.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4838 -8.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0203 -6.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5531 -6.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0895 -4.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5904 -4.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0244 -2.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0614 -4.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5255 1.8153 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 8 6 1 6 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 263164 > October 2011 > DTP/NCI DIS export via PP > 58337-38-5 > Consistent with Molecular Formula > C14H23N5O.ClH > 314 > EHNA HCl > Adenosine deaminase inhibitor > 9H-Purine-9-ethanol, 6-amino-.beta.-hexyl-.alpha.-methyl-, monohydrochloride > 9H-Purine-9-ethanol, 6-amino-.beta.-hexyl-.alpha.-methyl-, monohydrochloride, (R*,S*)- $$$$ 292567 CML DOM 08121414022D 54 59 0 0 0 0 0 0 0 0999 V2000 -4.9882 -14.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -13.4918 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 -7.5701 -13.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 -11.3899 0.0000 O 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 -4.6471 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3201 -12.5046 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 -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 -9.5337 -13.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3239 -11.3899 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 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8156 -11.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0120 -9.9227 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 -0.7500 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4257 -10.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3110 -9.1727 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 -7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3074 -8.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7248 -10.9264 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 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0951 -10.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8816 -12.4182 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 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0988 -11.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7669 -13.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3488 -12.7300 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 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5906 -11.2742 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 -5.9462 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2007 -9.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.4723 -12.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6925 -9.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8621 -13.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9640 -12.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0407 -9.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2790 -8.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5742 -10.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1453 -7.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.0659 -10.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4935 -6.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8236 -7.9423 0.0000 H 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 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 11 1 0 0 0 0 17 13 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 19 1 0 0 0 0 25 21 1 0 0 0 0 26 21 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 26 1 0 0 0 0 30 26 1 0 0 0 0 31 27 1 0 0 0 0 32 27 1 0 0 0 0 33 29 1 0 0 0 0 34 30 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 33 1 0 0 0 0 40 36 2 0 0 0 0 41 36 1 0 0 0 0 42 39 1 0 0 0 0 43 39 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 44 1 0 0 0 0 49 44 1 0 0 0 0 50 47 1 0 0 0 0 51 49 1 0 0 0 0 8 5 1 0 0 0 0 15 11 1 0 0 0 0 22 21 1 0 0 0 0 32 28 1 0 0 0 0 35 33 1 0 0 0 0 49 46 1 0 0 0 0 50 52 1 0 0 0 0 48 53 1 0 0 0 0 41 54 1 0 0 0 0 M END > 292567 > October 2011 > DTP/NCI DIS export via PP > 28643-80-3 > Inconsistent with Molecular Formula - no structure mapped to Na from C40H68O11.Na > C40H68O11.Na > 748 > NIGERICIN > Nigericin sodium salt > Nigericin, monosodium salt > Nigericin, monosodium salt $$$$ 330753 CML DOM 08121414022D 44 48 0 0 0 0 0 0 0 0999 V2000 8.2116 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 -4.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7722 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -3.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0713 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1203 -3.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8192 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8751 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7722 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3703 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3703 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0713 -2.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8213 -3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -3.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5618 -4.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9465 -6.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8597 -5.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7984 -4.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -5.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -6.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 2.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3725 -5.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -5.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6605 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 -0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6831 -3.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7437 -5.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1926 -4.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3555 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0713 1.9690 0.0000 O 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 1 15 1 0 0 0 0 1 24 1 6 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 1 0 0 0 15 4 1 6 0 0 0 4 35 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 6 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 1 0 0 0 19 9 1 1 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 6 0 0 0 16 17 1 0 0 0 0 17 39 1 1 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 40 1 6 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 25 35 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 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 35 36 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > 330753 > October 2011 > DTP/NCI DIS export via PP > 27548-93-2 > Consistent with Molecular Formula > C31H38O11 > 587 > Baccatin III $$$$ 350085 CML DOM 08121414022D 22 25 0 0 0 0 0 0 0 0999 V2000 -9.3462 -3.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8165 0.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 -3.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7109 -0.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1899 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6981 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0716 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0880 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4615 -3.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5962 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3247 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9697 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5634 -1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -3.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 12 4 1 6 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 20 1 0 0 0 0 8 16 2 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 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 17 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 M END > 350085 > October 2011 > DTP/NCI DIS export via PP > 32383-76-9 > Consistent with Molecular Formula > C16H14O4 > 270 > Medicarpin > (-)-Medicarpin > Medicarpin, (-)- > Demethylhomopterocarpin > (-)-Demethylhomopterocarpin > (l)-De-o-methylhomopterocarpan > 3-Hydroxy-9-methoxypterocarpan > l-3-Hydroxy-9-methoxypterocarpan > (-)-3-Hydroxy-9-methoxypterocarpan > 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)- > 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis- $$$$ 407286 CML DOM 08121414022D 22 25 0 0 0 0 0 0 0 0999 V2000 5.2500 7.2452 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 7.5000 5.9462 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 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 6.7500 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 2.2500 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 7.5000 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 3.0000 3.3481 0.0000 C 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 4.5000 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.7500 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 2.2500 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 17 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 7 1 0 0 0 0 4 8 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 6 22 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 13 2 0 0 0 0 9 19 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 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 M END > 407286 > October 2011 > DTP/NCI DIS export via PP > 476-66-4 > Consistent with Molecular Formula > C14H6O8 > 302 > Lagistase > C.I. 55005 > C.I. 75270 > Eleagic acid > ELLAGIC ACID > Elagostasine > Ellagic acid > Benzoaric acid > Alizarine Yellow > Gallogen, astringent > Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone > [1,1'-Biphenyl]-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone > [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- > [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- > Gallogen $$$$ 122023 CML DOM 08121414022D 84 84 0 0 0 0 0 0 0 0999 V2000 -9.8433 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8791 -5.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3302 -8.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3205 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7088 -8.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1898 -5.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2992 -8.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3427 -9.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3206 -3.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2031 -10.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8434 -3.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7088 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0540 -11.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2637 -11.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2993 -1.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3428 -0.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6445 -11.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3145 -13.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2996 -12.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4925 -12.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1502 -2.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2031 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8519 -13.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0541 1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2638 1.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3389 -14.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3008 -13.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2996 2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4925 2.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0403 -15.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.7951 -13.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.8520 2.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2894 -13.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3390 4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3009 3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5499 -15.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.7383 -13.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0404 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7952 3.3957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.4008 -16.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9594 -15.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2513 -14.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.0978 -12.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1895 5.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6309 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2895 3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3265 -11.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5500 4.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.7384 2.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2907 -12.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.3872 -10.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2514 4.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0978 2.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.7776 -14.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7679 -12.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.5362 -11.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.2475 -9.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.7286 4.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2872 5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3266 1.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.8815 -8.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2907 2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.3872 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.2910 -8.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.2697 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.5363 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.2476 -0.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -29.5515 -10.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.4401 -7.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.7469 -6.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.4005 -5.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.9458 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.2758 2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.8815 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.2698 -3.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.2911 -1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -29.7470 -3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0437 -10.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0437 -0.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7951 -15.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7952 4.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.5466 -10.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.5466 -0.1569 0.0000 H 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 4 6 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 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 2 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 44 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 50 53 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 51 56 1 0 0 0 0 52 57 2 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 53 60 1 0 0 0 0 54 61 1 0 0 0 0 58 62 1 0 0 0 0 61 63 2 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 62 66 1 0 0 0 0 64 67 1 0 0 0 0 64 68 1 0 0 0 0 65 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 2 0 0 0 0 66 72 1 0 0 0 0 67 73 1 0 0 0 0 67 74 1 0 0 0 0 68 75 1 0 0 0 0 72 76 1 0 0 0 0 75 77 2 0 0 0 0 76 78 1 0 0 0 0 75 76 1 0 0 0 0 8 79 1 0 0 0 0 16 80 1 0 0 0 0 32 81 1 0 0 0 0 40 82 1 0 0 0 0 58 83 1 0 0 0 0 68 84 1 0 0 0 0 M END > 122023 > October 2011 > DTP/NCI DIS export via PP > 2001-95-8 > Consistent with Molecular Formula > C54H90N6O18 > 1111 > VALINOMYCIN > VALINOMYCIN > VALINOMYCIN > Valinomicin > 1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 12,24,36-trimethyl-3,6,9,15,18,21,27,30,33-nonakis(1-methylethyl)- > WLN: T-36-MV DOV GMV JOV MMV POV SMV VOV B&MV E&OV H&MV K&OVTJ CY1&1 FY1&1I1 LY1&1 OY1&1 RY1&1 U1 A&Y1&1 D&Y1&1 G&Y1&1 J&1 M&Y1&1 > Valinomycin > Valinomycin $$$$ 106399 CML DOM 08121414022D 45 48 0 0 0 0 0 0 0 0999 V2000 -8.9712 -0.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9042 6.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0226 5.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 6.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3248 11.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 10.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 12.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 13.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9530 14.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 15.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 9.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 8.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 8.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 8.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 6.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 7.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 6.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5308 5.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 5.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 4.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6327 3.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2428 2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 2.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3611 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 3.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8693 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7346 2.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2890 9.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0606 9.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8020 11.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 12.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 13.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 9.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8416 17.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 17.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 16.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 19.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1020 15.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0662 14.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5793 16.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 15 2 0 0 0 0 20 3 1 6 0 0 0 19 4 1 1 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 5 35 1 1 0 0 0 5 36 1 0 0 0 0 11 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 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 12 38 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 1 0 0 0 14 15 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 17 34 1 6 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 1 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 22 2 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 36 37 2 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 40 42 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 M END > 106399 > October 2011 > DTP/NCI DIS export via PP > 18444-66-1 > Consistent with Molecular Formula > C32H44O8 > 557 > CUE > CUCURBITACIN E > Cucurbitacin E > CUCURBITACIN E > ELATERIN, ALPHA > Cucurbitacine E > .alpha.-Elaterin > .alpha.-Elaterine > 19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)- > 19-Nor-9.beta.,10.alpha.-lanosta-1,5,23-triene-3,11,22-trione, 2,16.alpha.,20,25-tetrahydroxy-9-methyl-, 25-acetate $$$$ 401005 CML DOM 08121414022D 26 31 0 0 0 0 0 0 0 0999 V2000 -9.1239 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1239 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -9.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -9.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -10.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -9.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -4.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -6.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -4.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -10.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -11.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 -4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -3.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 -4.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -3.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -2.1150 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 1 0 0 0 0 3 17 2 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 5 21 1 0 0 0 0 6 16 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 8 12 1 0 0 0 0 8 19 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 18 2 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 401005 > October 2011 > DTP/NCI DIS export via PP > 1404-23-5 > Consistent with Molecular Formula > C21H22O5 > 354 > PLEUROTIN > Pleurotine > 2H-5,12d-Ethanofuro[4',3',2':4,10]anthra[9,1-bc]oxepin-2,9,12-trione, 2a,3,4,4a,5,6,7,8a,12b,12c-decahydro-6-methyl- > Pleurotin $$$$ 169627 CML DOM 08121414022D 60 63 0 0 0 0 0 0 0 0999 V2000 2.0491 4.5000 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 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 0.7500 6.7500 0.0000 O 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 5.9462 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 2.0490 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 9.0000 0.0000 H 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 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 9.0000 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 0.7500 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 12.0000 0.0000 O 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 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 9.7500 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 8.5442 9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 11.2500 0.0000 H 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 9.8433 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 2.2500 0.0000 C 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 20.2356 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 11.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 9.7500 0.0000 H 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 9.7500 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 2.0490 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 4.6471 12.0000 0.0000 O 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 5.9461 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 2.2500 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 21.5346 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.7500 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 15.0394 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 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 8 12 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 19 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 17 20 2 0 0 0 0 17 18 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 24 25 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 53 1 0 0 0 0 30 37 2 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 36 1 0 0 0 0 33 56 1 0 0 0 0 34 39 1 0 0 0 0 34 35 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 59 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 55 57 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 169627 > October 2011 > DTP/NCI DIS export via PP > 54955-14-5 > Consistent with Molecular Formula > C40H49NO14 > 768 > STREPTOVAL C > Streptoval C > Streptovaricinal C > 2H-Pyran-3-carboxylic acid, 2-[8-[[10-(acetyloxy)-7-hydroxy-5,9-dimethyl-1-(1-methyl-3-oxo-1-butenyl)-6-oxo-6H-naphtho[2,1-d][1,3]dioxin-8-yl]amino]-2-hydroxy-1,3,7-trimethyl-8-oxo-4,6-octadienyl]tetrahydro-4,6-dihydroxy-5-methyl-, methyl ester $$$$ 210236 CML DOM 08121414022D 24 25 0 0 0 0 0 0 0 0999 V2000 1.6549 3.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5592 4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8582 3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8582 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5592 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2602 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 5.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8578 4.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 4.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5592 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 M END > 210236 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H30O4 > 334 > CRASSIN > Crassin $$$$ 267461 CML DOM 08121414022D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 267461 > October 2011 > DTP/NCI DIS export via PP > 52934-83-5 > Consistent with Molecular Formula > C16H14O6 > 302 > NANAOMYCIN > Nanaomycin > Nanomycin A > Nanaomycin A $$$$ 301683 CML DOM 08121414022D 19 20 0 0 0 0 0 0 0 0999 V2000 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 13 2 0 0 0 0 2 12 1 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 3 6 2 0 0 0 0 4 10 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 301683 > October 2011 > DTP/NCI DIS export via PP > 21784-71-4 > Consistent with Molecular Formula > C13H10O6 > 262 > DAPHNETIN DIACETATE > Daphnetin diacetate $$$$ 332598 CML DOM 08121414022D 59 63 0 0 0 0 0 0 0 0999 V2000 2.9660 -0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5242 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7742 0.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7742 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 -3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2742 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0242 -1.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0242 -3.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2742 -5.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5242 -3.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2742 -2.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7742 -2.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2742 -5.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5733 -4.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5242 -6.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0242 -6.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -7.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1252 -8.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0243 -8.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -10.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5243 -8.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5243 -8.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0243 -11.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -12.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0243 -14.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2743 -15.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5243 -14.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2743 -12.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2743 -15.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 -15.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -16.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -14.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 -12.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -11.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 -10.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 -8.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2743 -10.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7742 -7.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5242 -6.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2742 -7.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5242 1.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7742 -5.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5733 -5.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 -7.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1252 -6.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9752 -11.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 -12.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 -15.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0243 -14.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2743 -10.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8233 -8.2468 0.0000 H 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 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 7 8 2 0 0 0 0 7 49 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 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 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 21 1 0 0 0 0 50 18 1 6 0 0 0 19 20 1 0 0 0 0 22 21 1 6 0 0 0 21 23 1 0 0 0 0 21 51 1 1 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 52 1 1 0 0 0 24 25 1 0 0 0 0 26 25 1 6 0 0 0 25 27 1 0 0 0 0 25 53 1 1 0 0 0 27 28 1 0 0 0 0 29 27 1 6 0 0 0 27 30 1 1 0 0 0 29 28 1 6 0 0 0 28 31 1 0 0 0 0 28 54 1 1 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 55 33 1 6 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 1 0 0 0 36 41 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 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 57 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 1 0 0 0 58 43 1 6 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 59 44 1 6 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 M END > 332598 > October 2011 > DTP/NCI DIS export via PP > 90996-54-6 > Consistent with Molecular Formula > C35H47NO9 > 626 > RHIZOXIN > RHIZOXIN > 4,7,12,18-Tetraoxatetracyclo[15.3.1.03,5.011,13] heneicos-14-ene-6,19-dione, 10-hydroxy-8-[2-methoxy- 1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7- octatrienyl]-11,16-dimethyl-, [1S-[1R*,3R*,5S*, 8R*(1R*,2S*,3E,5E,7E),10R*,11S*,13S*,14E,16S*,17S*]]- > Rhizoxin $$$$ 361902 CML DOM 08121414022D 19 21 0 0 0 0 0 0 0 0999 V2000 2.7719 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -1.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 1.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 -2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6649 -3.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 -2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6001 -4.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 2.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 -4.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 361902 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H20O4 > 264 > SEQUITERPENE LACTONE 326 $$$$ 407306 CML DOM 08121414022D 27 31 0 0 0 0 0 0 0 0999 V2000 7.2452 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8524 6.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8561 5.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7213 6.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3315 5.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3479 5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4498 3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 4.0037 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 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 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 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 5.9461 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 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 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 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 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 9 10 1 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 13 1 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 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 23 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 21 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 M END > 407306 > October 2011 > DTP/NCI DIS export via PP > 483-10-3 > Consistent with Molecular Formula > C21H26N2O3 > 354 > Rauhimbin > Rauhimbine > Corynanthin > COYNANTHINE > Corynanthine > Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16.beta.,17.alpha.)- > Yohimban-16.beta.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester $$$$ 325319 CML DOM 08121414022D 82 85 0 0 0 0 0 0 0 0999 V2000 -6.6208 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7986 -1.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 -2.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -5.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -3.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -4.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -4.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -3.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 2.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 4.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 5.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 5.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 6.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 7.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 7.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 8.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 8.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 10.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 10.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 9.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 8.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 7.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 7.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 9.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 7.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 6.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5147 5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6638 6.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3136 4.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7402 3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7631 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1152 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 2.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8670 4.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 7.9844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 9.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 10.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5483 10.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9531 8.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5968 11.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1920 12.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0500 10.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 11.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 12.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 13.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 11.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6036 9.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1005 9.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4722 10.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2049 11.7883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1092 13.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7650 13.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3578 14.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2622 15.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7020 13.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8572 3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9938 5.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4146 4.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8768 5.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 9.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 8.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 9.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9195 0.7419 0.0000 H 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 4 1 0 0 0 0 2 49 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 1 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 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 16 21 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 21 22 1 0 0 0 0 21 78 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 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 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 32 33 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 36 79 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 53 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 52 1 0 0 0 0 48 51 1 1 0 0 0 50 49 1 6 0 0 0 49 82 1 6 0 0 0 52 74 1 0 0 0 0 52 75 1 0 0 0 0 52 77 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 81 2 0 0 0 0 55 56 1 0 0 0 0 55 61 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 65 1 0 0 0 0 60 68 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 75 76 1 0 0 0 0 79 80 1 0 0 0 0 M END > 325319 > October 2011 > DTP/NCI DIS export via PP > 77327-05-0 > Consistent with Molecular Formula > C57H89N7O15 > 1112 > DIDEMNIN B > DIDEMNIN B > Didemnin B > 15H-Pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotri- cosine, cyclic peptide deriv. > L-Tyrosine, N-[1-[N-[4-[[3-hydroxy-4-[[N-[N-[1-(2-hydroxy-1-oxopropyl)- L-prolyl]-N-methyl-L-leucyl]-L-threonyl]amino-5-methyl- 1-oxoheptyl]oxy]-2,5-dimethyl-1,3-dioxohexyl]-L-leucyl]- L-prolyl]-N,O-dimethyl-, .phi.-lactone $$$$ 122750 CML DOM 08121414022D 41 42 0 0 0 0 0 0 0 0999 V2000 9.0922 -1.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 4.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7576 0.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0184 -0.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5101 -0.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 2.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 -0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7045 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6813 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 -5.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2600 -1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5522 -2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9798 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0959 -4.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1278 -5.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7002 -5.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5835 -7.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 -7.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1039 -6.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6201 -6.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 2.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -4.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -3.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8617 -4.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -7.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4893 -4.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6506 -3.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8753 -9.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4319 -3.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7832 -7.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1628 -7.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3426 -5.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3626 -8.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 17 2 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 8 27 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 6 0 0 0 16 26 1 0 0 0 0 16 31 1 1 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 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 1 0 0 0 0 22 33 1 6 0 0 0 23 24 1 0 0 0 0 23 37 1 6 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 1 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 33 34 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 > 122750 > October 2011 > DTP/NCI DIS export via PP > 30562-34-6 > Consistent with Molecular Formula > C29H40N2O9 > 561 > Geldanamicin > GELDANAMYCIN > GELDANAMYCIN > Geldanamycin > Antibiotic U 29135 > Antibiotic (U-29,135) > 2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene- 3,20,22-trione, 9,13-dihydroxy-8,14,19-trimethoxy- 4,10,12,16-tetramethyl-, 9-carbamate $$$$ 614552 CML DOM 08121414022D 13 14 0 0 0 0 0 0 0 0999 V2000 1.4852 2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 4.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 2.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 4.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 6.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 3.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 0.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 6.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 5.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 11 1 1 6 0 0 0 2 3 1 0 0 0 0 2 10 1 1 0 0 0 3 4 1 0 0 0 0 9 3 1 6 0 0 0 4 5 1 0 0 0 0 4 13 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 13 12 1 1 0 0 0 M END > 614552 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H15NO4 > 189 > CASTANOSPERMINE > Castanospermine $$$$ 176503 CML DOM 08121414022D 27 29 0 0 0 0 0 0 0 0999 V2000 8.4718 1.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8681 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0408 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0916 3.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 4.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4371 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9353 5.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 4.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6099 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6607 2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 5.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 6.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5267 3.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2076 6.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -0.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 6.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3803 6.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 6.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 16 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 21 23 2 0 0 0 0 24 27 1 0 0 0 0 M END > 176503 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H26O6 > 362 > Fastigilin B > FASTIGILLIN B > Fastigillin B $$$$ 226080 CML DOM 08121414022D 65 68 0 0 0 0 0 0 0 0999 V2000 7.7177 6.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7177 5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 4.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 5.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 7.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 7.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9139 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7999 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3086 0.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9255 4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2378 5.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0614 5.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7194 5.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1718 5.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6576 6.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6562 5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0594 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2259 7.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0313 6.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3159 4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2662 5.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3670 3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1634 1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0127 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5188 -0.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0398 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6020 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5130 -2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8619 -4.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2997 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3887 -3.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0431 -4.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 -5.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9723 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9021 -7.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1329 -7.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6029 -8.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5532 -9.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0335 -9.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9230 -8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8321 -6.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4220 -8.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8976 -7.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2808 -7.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3461 -6.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5186 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9718 -3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7218 -2.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5327 -1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6679 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5211 -5.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0072 -8.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1268 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5445 4.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3249 -9.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7838 -9.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7380 6.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2358 6.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1227 -8.6775 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 6 0 0 0 2 3 1 0 0 0 0 2 8 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 5 6 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 11 13 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 6 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 6 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 1 0 0 0 23 26 1 0 0 0 0 23 63 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 6 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 32 30 1 1 0 0 0 32 33 1 0 0 0 0 32 37 1 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 36 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 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 42 57 1 1 0 0 0 43 44 1 0 0 0 0 43 65 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 61 1 1 0 0 0 50 51 2 0 0 0 0 50 58 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 59 1 6 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 M END > 226080 > October 2011 > DTP/NCI DIS export via PP > 53123-88-9 > Consistent with Molecular Formula > C51H79NO13 > 914 > Sirolimus > Rapamune > Rapamycin > (-)-Rapamycin > Antibiotic AY 22989 > SIIA 9268A > AY 22989 > Wy 090217 > 23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine- 1,5,11,28,29(4H,6H,31H)-pentone, 9,10,12,13,14,21,22,23,24, 25,26,27,32,33,34,34a-hexadecahydro-9,27-dihydroxy- 3-[2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethyl]- 10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-, [3S-[3R*[S* (1R*,3S*,4S*)],6S*,7E,9S*,10S*,12S*,14R*,15E,17E,19E,21R*, 23R*,26S*,27S*,34aR*]]- > Rapamycin $$$$ 270914 CML DOM 08121414022D 35 39 0 0 0 0 0 0 0 0999 V2000 -6.2891 7.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 10.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 5.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 8.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 13.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 11.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 10.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 11.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 9.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 9.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 9.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 8.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 10.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 7.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 7.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 8.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 5.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 6.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 7.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 5.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 6.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 5.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 11.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 9.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 4.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 2.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 4.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 12.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 12.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 11.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 14.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 4.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 12.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 11 2 1 1 0 0 0 18 3 1 6 0 0 0 4 10 2 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 1 0 0 0 8 9 1 0 0 0 0 8 30 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 1 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 1 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 6 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 26 1 1 0 0 0 21 22 1 0 0 0 0 21 23 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 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 270914 > October 2011 > DTP/NCI DIS export via PP > 62288-03-3 > Consistent with Molecular Formula > C24H30O8 > 447 > PHOTOBARBATUSIN I > Photobarbatusin I > Dehydrocyclobutatusin > Spiro(cyclobuta[def]phenanthrene-2(1H),1'-cyclopropane)-1,5(4H)-dione, 3,7-bis(acetyloxy)-3,3a,3b,6,6a,7,8,8c-octahydro-3a,8-dihydroxy-2',6,6,8c-tetramethyl- $$$$ 302289 CML DOM 08121414022D 17 19 0 0 0 0 0 0 0 0999 V2000 -5.8573 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7544 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 -5.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 13 1 0 0 0 0 3 7 1 0 0 0 0 3 14 2 0 0 0 0 4 13 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 M END > 302289 > October 2011 > DTP/NCI DIS export via PP > 80367-94-8 > Consistent with Molecular Formula > C15H20O2 > 232 > BOHLMANN K2631 $$$$ 332876 CML DOM 08121414022D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.2875 -12.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -12.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -10.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -6.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -8.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -9.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -8.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -10.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -5.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -5.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -7.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -7.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -3.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -11.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -4.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -8.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -6.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -8.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -4.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 3 10 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 16 9 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 6 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 1 0 0 0 16 23 1 6 0 0 0 M END > 332876 > October 2011 > DTP/NCI DIS export via PP > 18676-07-8 > Consistent with Molecular Formula > C20H30O3 > 318 > HISPANOLONE $$$$ 369397 CML DOM 08121414022D 20 23 0 0 0 0 0 0 0 0999 V2000 -3.7820 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 1.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 4.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 5.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 6.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 6.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 6.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 7.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 7.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9781 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 8.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 8 9 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 369397 > October 2011 > DTP/NCI DIS export via PP > 63968-64-9 > Consistent with Molecular Formula > C15H22O5 > 282 > Qinghaosu > Artemisinine $$$$ 409663 CML DOM 08121414022D 46 53 0 0 0 0 0 0 0 0999 V2000 -3.4908 5.9003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 9.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 3.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 7.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 8.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 11.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 17.5759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9133 18.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 18.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 16.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 18.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5657 17.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 15.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 16.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 14.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 13.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 12.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 15.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 13.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 11.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 16.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0567 13.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 8.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 7.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 7.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 6.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 5.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 9.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 5.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 5.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 9.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 5.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 3.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 2.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 2.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 11.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 12.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 11.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 10.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 11.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 12.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4330 10.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 31 2 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 46 1 0 0 0 0 7 12 1 0 0 0 0 7 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 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 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 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 28 29 1 0 0 0 0 28 40 1 0 0 0 0 28 43 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 M END > 409663 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C35H41N5O5 > 612 > ERGOCRISTINE, DIHYDRO- $$$$ 3053 CML DOM 08121414022D 90 96 0 0 0 0 0 0 0 0999 V2000 -1.6725 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -22.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9863 -14.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0282 -15.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6381 -15.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3858 -20.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -24.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -24.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -21.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -22.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -22.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -22.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -23.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -20.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3240 -16.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 -19.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 -17.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 -22.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4216 -21.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8370 -18.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -18.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 -17.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5030 -22.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 -15.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4932 -24.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -20.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -21.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8728 -19.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9444 -21.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8468 -16.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -24.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9346 -23.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3142 -18.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -16.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3956 -19.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -23.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -19.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -24.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -21.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -26.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -26.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -22.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9704 -24.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5290 -25.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4314 -20.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8565 -14.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3956 -19.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -21.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 -19.1829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -13.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -11.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 -14.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 -10.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -21.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -16.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -11.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -17.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -15.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6384 -13.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 -11.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -10.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 -17.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -13.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8989 -14.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -16.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -12.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -20.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -11.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2289 -12.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -13.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 -10.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -9.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -18.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -12.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3085 -15.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -19.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -15.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 -17.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1971 -12.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 -10.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -13.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -15.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -17.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -12.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -18.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -15.9296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -19.3971 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 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 17 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 30 1 0 0 0 0 7 13 2 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 8 42 1 0 0 0 0 9 11 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 57 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 33 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 29 2 0 0 0 0 14 57 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 44 1 6 0 0 0 17 22 1 6 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 1 0 0 0 19 24 1 0 0 0 0 19 26 1 1 0 0 0 19 88 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 6 0 0 0 20 31 1 0 0 0 0 21 31 1 0 0 0 0 21 34 2 0 0 0 0 22 30 1 0 0 0 0 22 35 2 0 0 0 0 23 36 2 0 0 0 0 23 88 1 0 0 0 0 24 32 1 0 0 0 0 24 37 2 0 0 0 0 25 38 2 0 0 0 0 25 41 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 39 2 0 0 0 0 28 52 1 0 0 0 0 30 50 1 0 0 0 0 31 47 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 59 1 0 0 0 0 55 73 1 0 0 0 0 56 63 1 0 0 0 0 56 71 1 0 0 0 0 57 70 1 0 0 0 0 58 60 1 0 0 0 0 58 80 1 0 0 0 0 58 81 1 1 0 0 0 59 64 1 1 0 0 0 59 73 1 0 0 0 0 60 65 1 0 0 0 0 60 90 1 6 0 0 0 61 66 1 0 0 0 0 61 68 1 6 0 0 0 61 89 1 0 0 0 0 62 67 1 0 0 0 0 62 69 1 1 0 0 0 62 72 1 0 0 0 0 63 72 1 0 0 0 0 63 74 2 0 0 0 0 64 71 1 0 0 0 0 64 75 2 0 0 0 0 65 76 2 0 0 0 0 65 89 1 0 0 0 0 66 73 1 0 0 0 0 66 77 2 0 0 0 0 67 78 2 0 0 0 0 67 80 1 0 0 0 0 68 85 1 0 0 0 0 68 86 1 0 0 0 0 69 82 1 0 0 0 0 69 83 1 0 0 0 0 70 79 2 0 0 0 0 70 90 1 0 0 0 0 71 87 1 0 0 0 0 72 84 1 0 0 0 0 M END > 3053 > October 2011 > DTP/NCI DIS export via PP > 50-76-0 > Consistent with Molecular Formula > C62H86N12O16 > 1255 > Dactinomycin > Cosmegen > Actinomycin D > Antibiotic from Streptomyces parvullus > Oncostatin K > Actinomycin 7 > Meractinomycin > Actinomycin IV > Dactinomycin D > Lyovac cosmegen > Actinomycin AIV > Actinomycin X 1 > Actinomycin I(sub1) > Actactinomycin A IV > Actinomycin C(sub1) > Actinomycin I (sub1) > Actinomycin C (sub1) > Dilactone actinomycin D acid > Dilactone actinomycindioic D acid > Actinomycindioic D acid, dilactone > Actinomycin-[threo-val-pro-sar-meval] > 3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-bis[hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo- > Specific stereoisomer of N,N'-[(2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-diyl)bis[carbonylimino(2-hydroxypropylidene)carbonyliminoisobutylidenecarbonyl-1,2-pyrrolidinediylcarbonyl(methylimino)methylenecarbonyl]]bis[N-methyl-L-valine] dilactone > L-Valine, N,N'-[(2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-diyl)bis[carbonylimino[2-(1-hydroxyethyl)-1-oxo-2,1-ethanediyl]imino[2-(1-methylethyl)-1-oxo-2,1-ethanediyl]-1,2-pyrrolidinediylcarbonyl(methylimino)(1-oxo-2,1-ethanediyl)]]bis[N-methyl-, di-.xi.-lactone > X 97 > ACTO-D > HBF 386 > C1 > NSC-3053 > NCI-C04682 > ACTINOMYCIN D > WLN: 16- AN FVN IVN LVO PVM SVTJ G1 J1 KY1&1 N1 RY1&1 > WLN: TC666 BO EV INJ D1 FZ N1 GVM- OT5-16- AN FVN IVN LVO PVM SVTJ G1 J1 KY1&1 N1 RY1&1& KVM- OT5- > Actinomycin D > Actinomycin D > AD $$$$ 221019 CML DOM 08121414022D 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.)- $$$$ 26271 CML DOM 08121414022D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7941 5.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 3.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 6.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 7.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 8.8047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 4.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 4.8842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 3.8911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 2.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 2.5790 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 2 3 1 0 0 0 0 3 4 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 8 12 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 M END > 26271 > October 2011 > DTP/NCI DIS export via PP > 50-18-0 > Consistent with Molecular Formula > C7H15Cl2N2O2P > 261 > Cyclophosphamide > Cytoxan > Neosar > Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester > Mitoxan > Enduxan > Endoxan > Genoxal > Procytox > (-)-Cyclophosphamide > Endoxanal > Cyclostin > Cytophosphan > Endoxan-Asta > Cyclophosphan > Cyclophosphane > Cyclophosphamid > Cyclophosphamidum > 2-[Bis(2-chloroethyl)amino]-2H-1,3,2-oxazaphosphorine 2-oxide > 2-(Bis(2-chloroethyl)amino)-2H-1,3,2-oxazaphosphorine 2-oxide > N,N-Di(2-chloroethyl)-N,O-propylene-phosphoric acid ester diamide > N,N-Bis(2-chloroethyl)-N',O-propylenephosphoric acid ester diamide > N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine-2-oxide > 2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide > N,N-Bis(.beta.-chloroethyl)-N',O-trimethylenephosphoric acid ester diamide > Asta B 518 > N,N-Bis(.beta.-chloroethyl)-N',O-propylenephosphoric acid ester amide monohydrate > NCI-C04900 > Phosphorodiamidic acid, N,N-bis(2-chloroethyl)-N'-(3-hydroxypropyl)-, intramol. ester > [Bis(chloro-2-ethyl)amino]-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 hydrate > (Bis(chloro-2-ethyl)amino)-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 hydrate > 2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide, monohydrate > CP > CY > CPA > CTX > ASTA > B 518 > Clafen > CB-4564 > CB 4564 > SK 20501 > Endoxana > Sendoxan > Senduxan > Endoxane > Hexadrin > Semdoxan > Claphene > Endoxan R > NSC 26271 > WLN: T6MPOTJ BO BN2G2G > 2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide > 2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide > Zyklophosphamid > N,N-Bis-(.beta.-chloraethyl)-N',O-propylen-phosphorsaeure-ester-diamid $$$$ 177406 CML DOM 08121414022D 42 44 0 0 0 0 0 0 0 0999 V2000 -10.4464 0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9583 -1.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3103 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7875 -3.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7972 -4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7517 -4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7614 -6.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2386 -5.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3317 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4500 -1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0601 -3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0327 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3445 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1785 -4.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0766 -2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2484 -7.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2028 -7.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3005 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2289 -4.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7419 -2.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1931 -5.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3363 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0863 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5863 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3363 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0863 3.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8363 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0863 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0863 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8363 4.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5863 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3363 4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3408 2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4464 -1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8730 -1.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7913 -5.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -2.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -3.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 16 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 20 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 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 37 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 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 39 1 0 0 0 0 17 41 1 0 0 0 0 20 24 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 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 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 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 41 42 1 0 0 0 0 M END > 177406 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C34H54O8 > 591 > X 537A > ANTIBIOTIC X-536A $$$$ 250429 CML DOM 08121414022D 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 $$$$ 284200 CML DOM 08121414022D 24 23 0 0 0 0 0 0 0 0999 V2000 1.5000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 1.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 3.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 5.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 3.4586 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 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 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 12.0000 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 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 16.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 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 4 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 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 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 > 284200 > October 2011 > DTP/NCI DIS export via PP > 544-62-7 > Consistent with Molecular Formula > C21H44O3 > 345 > Batilol > BATYL ALCOHOL > BATYL ALCOHOL > Batyl alcohol > Stearyl monoglyceride > 1-O-Octadecylglycerol > C18:0 Glyceryl 1-ether > Glyceryl-1-octadecyl ether > Glycerol 1-octadecyl ether > Glycerol monooctadecyl ether > 3-(Octadecyloxy)-1,2-propanediol > .alpha.-Octadecylether of glycerol > 1-(Octadecyloxy)-2,3-dihydroxypropane > WLN: Q1YQ1O18 > 1,2-Propanediol, 3-(octadecyloxy)- > 1,2-Propanediol, 3-(octadecyloxy)- $$$$ 305222 CML DOM 08121414022D 36 39 0 0 0 0 0 0 0 0999 V2000 -8.3973 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5523 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 2.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2031 -0.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5439 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6989 -0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9837 0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -3.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0089 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3497 -1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6165 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -4.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -4.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5048 -2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4523 -2.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8034 -1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7402 3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5536 2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7550 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1430 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3296 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1282 3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9416 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0286 -0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7380 3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2096 -3.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6632 -3.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1622 -4.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8205 -4.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0565 1.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -5.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 -4.1248 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 32 2 0 0 0 0 2 5 1 0 0 0 0 2 34 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 4 8 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 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 14 1 0 0 0 0 9 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 16 35 1 0 0 0 0 19 29 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 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 305222 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C30H39NO5 > 494 > Cytochalasin H > Kodocytochalasin 1 > [11]Cytochalasa-6(12),13,19-trien-1-one, 21-(acetyloxy)-7,18-dihydroxy-16,18-dimethyl-10-phenyl-, (7S,13E,16S,18R,19E,21R)- > 1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro- 6,12-dihydroxy-4,10,12-trimethyl-5-methylene- 3-(phenylmethyl)-, (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)- $$$$ 337783 CML DOM 08121414022D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0025 4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 4.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 11.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 8.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 6.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 10.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 9.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 9.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 7.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 7.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 7.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 3.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 3.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 3.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 8.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 2.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 2.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 6.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 10.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 11.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 10.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 1 19 1 1 0 0 0 1 20 1 0 0 0 0 2 3 1 6 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 4 7 2 0 0 0 0 8 5 1 0 0 0 0 11 5 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 8 11 1 0 0 0 0 8 26 1 6 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 1 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 1 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 337783 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H30O5 > 362 > TRIPTOLIDE ANALOG $$$$ 375294 CML DOM 08121414022D 17 19 0 0 0 0 0 0 0 0999 V2000 -4.0429 -3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -6.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 -4.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -6.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -6.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3161 -5.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -5.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -8.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 2 0 0 0 0 8 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 M END > 375294 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H22O2 > 234 > CONFERTIFOLINE $$$$ 637086 CML DOM 08121414022D 20 21 0 0 0 0 0 0 0 0999 V2000 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1939 -0.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6574 1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0756 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1939 -2.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 637086 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H18N4O3 > 278 > Pentoxifyllin > 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione $$$$ 333856 CML DOM 08121414022D 96105 0 0 0 0 0 0 0 0999 V2000 -22.0273 -12.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.6391 -11.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9381 -10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1391 -11.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9381 -11.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3641 -9.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.2372 -9.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9152 -9.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8400 -11.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2371 -12.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6881 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.5362 -10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9405 -8.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7794 -10.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0900 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7502 -14.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.5362 -11.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6881 -14.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8352 -9.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5389 -13.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7910 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0900 -14.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.1370 -15.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9381 -16.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.1343 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4919 -13.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7910 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7910 -15.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8400 -16.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.9987 -17.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.6390 -16.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1929 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4919 -14.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0900 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4919 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7793 -17.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1390 -16.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6105 -18.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8939 -13.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1929 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1616 -18.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.6712 -19.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5948 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8939 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7734 -20.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2829 -21.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5948 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2958 -13.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4139 -19.8105 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -20.9130 -21.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8340 -21.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3436 -22.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2958 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2832 -18.3162 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -19.1852 -20.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.4458 -22.9539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2958 -8.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5065 -24.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -8.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -10.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.1182 -25.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.9554 -23.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 -6.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -8.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1789 -26.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -8.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -12.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -5.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -8.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -8.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -5.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -8.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -8.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -10.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -13.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -14.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -15.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -6.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.2274 -14.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 18 11 2 0 0 0 0 19 12 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 22 15 1 0 0 0 0 23 18 1 0 0 0 0 24 18 1 0 0 0 0 25 19 2 0 0 0 0 26 21 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 22 1 0 0 0 0 30 24 1 0 0 0 0 31 24 1 0 0 0 0 32 26 1 0 0 0 0 33 26 1 0 0 0 0 34 27 1 0 0 0 0 35 27 1 0 0 0 0 36 29 1 0 0 0 0 37 29 2 0 0 0 0 38 30 1 0 0 0 0 39 32 1 0 0 0 0 40 32 1 0 0 0 0 41 38 1 0 0 0 0 42 38 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 42 1 0 0 0 0 47 43 1 0 0 0 0 48 43 1 0 0 0 0 49 45 1 0 0 0 0 50 45 1 0 0 0 0 51 45 1 0 0 0 0 52 46 1 0 0 0 0 53 47 1 0 0 0 0 54 48 1 0 0 0 0 55 49 1 0 0 0 0 56 49 2 0 0 0 0 57 51 1 0 0 0 0 58 53 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 61 57 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 61 1 0 0 0 0 65 61 2 0 0 0 0 66 62 1 0 0 0 0 67 62 1 0 0 0 0 68 63 1 0 0 0 0 69 64 1 0 0 0 0 70 66 1 0 0 0 0 71 67 1 0 0 0 0 72 68 1 0 0 0 0 73 68 2 0 0 0 0 74 70 1 0 0 0 0 75 70 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 77 1 0 0 0 0 79 77 1 0 0 0 0 80 78 1 0 0 0 0 81 79 1 0 0 0 0 82 80 1 0 0 0 0 83 80 1 0 0 0 0 84 81 1 0 0 0 0 85 83 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 86 1 0 0 0 0 89 87 1 0 0 0 0 90 88 1 0 0 0 0 91 89 1 0 0 0 0 92 89 1 0 0 0 0 93 92 1 0 0 0 0 8 6 1 0 0 0 0 17 12 2 0 0 0 0 33 28 2 0 0 0 0 37 31 1 0 0 0 0 40 35 1 0 0 0 0 51 46 1 0 0 0 0 59 54 1 0 0 0 0 75 71 1 0 0 0 0 83 81 1 0 0 0 0 92 90 1 0 0 0 0 93 94 1 0 0 0 0 82 95 1 0 0 0 0 16 96 1 0 0 0 0 M CHG 2 49 1 55 -1 M END > 333856 > October 2011 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - no structure mapped to Na from C67H96N2O24.Na > C67H96N2O24.Na > 1337 > NSC 329083 > Tetrocarcin A, sodium salt > Antlermicin A, monosodium salt $$$$ 339555 CML DOM 08121414022D 68 71 0 0 0 0 0 0 0 0999 V2000 3.7065 -12.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 -14.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -13.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -15.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -15.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -12.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 -13.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 -16.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -15.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -13.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -16.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 -10.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8586 -11.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7698 -14.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -17.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -15.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -9.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -10.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3585 -11.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 -17.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -17.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -8.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1248 -10.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 -13.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 -15.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4051 -18.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -18.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 -17.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -10.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7745 -14.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 -15.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9188 -20.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -19.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -19.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -5.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8265 -21.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4214 -20.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -20.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -19.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -20.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 -21.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 -21.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -19.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7737 -22.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -21.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -20.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -22.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -22.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -17.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -20.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 -23.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -23.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -21.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -24.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -17.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 -24.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -25.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -26.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -27.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -26.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -12.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7744 -14.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 -24.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -19.2131 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 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 45 53 2 0 0 0 0 46 54 1 0 0 0 0 48 55 1 0 0 0 0 50 56 1 0 0 0 0 50 57 1 0 0 0 0 50 58 1 0 0 0 0 52 59 1 0 0 0 0 55 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 8 14 1 0 0 0 0 35 40 1 0 0 0 0 51 55 1 0 0 0 0 58 60 1 0 0 0 0 1 65 1 0 0 0 0 32 66 1 0 0 0 0 47 67 1 0 0 0 0 49 68 1 0 0 0 0 M END > 339555 > October 2011 > DTP/NCI DIS export via PP > 83314-01-6 > Consistent with Molecular Formula > C47H68O17 > 905 > B705008K112 > BRYOSTATIN I > BRYOSTATIN 1 > Bryostatin 1 $$$$ 719655 CML DOM 08121414022D 30 34 0 0 0 0 0 0 0 0999 V2000 7.5336 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7298 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7298 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1564 2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0380 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1564 4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8866 5.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8326 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 2.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2796 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 27 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 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 24 1 6 0 0 0 7 8 1 0 0 0 0 7 21 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 9 13 1 0 0 0 0 9 22 1 1 0 0 0 10 20 2 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 14 27 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 24 25 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 M END > 719655 > October 2011 > DTP/NCI DIS export via PP > 118974-02-0 > Consistent with Molecular Formula > C22H25N3O3 > 379 > Fumitremorgin C $$$$ 177858 CML DOM 08121414022D 62 67 0 0 0 0 0 0 0 0999 V2000 1.4834 3.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 5.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 7.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 3.9394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 2.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 6.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 6.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 2.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8758 3.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1748 5.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0138 7.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2790 -2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4608 4.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9608 4.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7452 2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 5.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8758 6.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6794 7.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 6.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1876 7.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 5.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3476 6.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8099 6.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 5.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8099 3.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3475 3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1748 3.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 3.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6139 -1.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8739 -2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7991 -3.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4643 -4.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2043 -3.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 12.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 12.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 11.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 10.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6840 9.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8331 10.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 10.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 7.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2087 -1.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0627 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0138 1.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7148 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0496 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7452 7.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2284 6.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 3 23 2 0 0 0 0 4 31 2 0 0 0 0 5 31 1 0 0 0 0 5 36 1 0 0 0 0 5 6 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 55 1 0 0 0 0 8 17 2 0 0 0 0 9 35 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 24 2 0 0 0 0 13 37 2 0 0 0 0 13 41 1 0 0 0 0 14 25 1 0 0 0 0 14 32 1 0 0 0 0 14 15 1 0 0 0 0 16 32 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 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 24 25 1 0 0 0 0 25 61 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 29 30 1 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 33 58 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 36 49 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 39 2 0 0 0 0 38 56 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 43 2 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 49 50 2 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 61 62 1 0 0 0 0 M END > 177858 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C43H49N7O10 > 824 > Staphylomycin S > Staphylomycin S1 > Antibiotic 1754Z3B > N-[(3-Hydroxy-2-pyridinyl)carbonyl]-L-threonyl- D-2-aminobutanoyl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo- L-2-piperidinecarbonyl-L-2-phenylglycine .rho.-lactone > Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl- D-2-aminobutanoyl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-2-piperidinecarbonyl-L-2-phenyl-, .rho.-lactone > VirginiamycinVirginiamycin S1 $$$$ 250430 CML DOM 08121414022D 33 37 0 0 0 0 0 0 0 0999 V2000 6.8990 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 4.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0952 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1080 -0.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0952 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2099 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5998 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 5.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 3.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4815 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9733 -1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5834 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7017 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8549 -2.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3796 -2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7695 -4.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6512 -5.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8714 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4655 2.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 0.5197 0.0000 H 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 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 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 15 1 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 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 6 0 0 0 15 33 1 6 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 250430 > October 2011 > DTP/NCI DIS export via PP > 32986-79-1 > Consistent with Molecular Formula > C26H28O5 > 421 > (7AR-CIS)-7A,12A-DIHYDRO-13-METHOXY-3,3-DIMETHYL-11-(3-METHYL-2-BUTENYL)-3H,7H-BENZOFURO[3,2-C]PYRANO[3,2-G][1]BENZOPYRAN-10-OL $$$$ 284437 CML DOM 08121414022D 18 21 0 0 0 0 0 0 0 0999 V2000 -2.1299 -6.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -5.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -5.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 -4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -5.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -4.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 -5.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6635 -1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9972 -3.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 -0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2845 -2.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -3.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 5 7 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 284437 > October 2011 > DTP/NCI DIS export via PP > 87480-01-1 > Consistent with Molecular Formula > C15H20O3 > 248 > QUADRONE > Quadrone > 6,8b-Ethano-8bH-indeno[1,7-cd]pyran-1,4-dione, octahydro-10,10-dimethyl- > 6,8b-Ethano-8bH-indeno[1,7-cd]pyran-1,4-dione, octahydro-10,10-dimethyl-, (3a.alpha.,5a.beta.,6.alpha.,8a.alpha.,8b.alpha.)- > 6,8b-Ethano-8bH-cyclopenta[de]-2-benzopyran-1,4-dione, octahydro-10,10-dimethyl-, (3a.alpha.,5a.beta.,6.alpha.,8a.alpha.,8b.alpha.)- $$$$ 307981 CML DOM 08121414022D 32 35 0 0 0 0 0 0 0 0999 V2000 2.6692 0.8250 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 3.9682 1.5750 0.0000 O 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 5.2672 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -0.6750 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 6.5663 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -2.9250 0.0000 O 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 4.8963 5.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 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 10.4634 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7624 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7624 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7625 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3605 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3605 -2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 5.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6596 -3.6749 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 1 24 1 0 0 0 0 1 25 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 2 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 12 2 0 0 0 0 11 26 2 0 0 0 0 11 29 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 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 23 32 1 0 0 0 0 26 27 1 0 0 0 0 M END > 307981 > October 2011 > DTP/NCI DIS export via PP > 5490-47-1 > Consistent with Molecular Formula > C26H26O6 > 434 > LONCHOCARPIC ACID > Lonchocarpic acid > 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)- > 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)- $$$$ 338250 CML DOM 08121414022D 50 53 0 0 0 0 0 0 0 0999 V2000 0.9959 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 7.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 7.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 11.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 9.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 8.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 9.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 7.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 6.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 8.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5617 9.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 6.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 6.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 5.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 4.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 4.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 5.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 4.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 5.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 3.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 8.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 5.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 11.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 12.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 11.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0834 12.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 13.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1830 11.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9396 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 10.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 10.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 9.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 8.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 7.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 7.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 6.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 4.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8719 4.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 3.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4703 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8217 8.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 10.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1565 8.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3748 2.2912 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 6 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 6 0 0 0 6 5 1 1 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 8 1 0 0 0 0 13 7 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 6 0 0 0 9 10 1 6 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 23 1 6 0 0 0 12 47 1 0 0 0 0 12 48 1 1 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 21 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 1 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 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 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 50 1 0 0 0 0 47 49 1 0 0 0 0 M END > 338250 > October 2011 > DTP/NCI DIS export via PP > 53202-98-5 > Consistent with Molecular Formula > C38H60O9 > 661 > 12-O-Palmitoyl-16-hydroxyphorbol-13-acetate > PHORBOL-13-ACETATE, 12-O-PALMITOYL-16-HYDROXY > Hexadecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (1S-(1.alpha.,1a.alpha.,1b.beta.,4a.beta.,7a.alpha.,7b.alpha.,8.alpha.,9.beta.,9a.alpha.))- $$$$ 376248 CML DOM 08121414022D 36 42 0 0 0 0 0 0 0 0999 V2000 -14.2828 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 5.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3857 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3857 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 5.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5818 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2828 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9837 10.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6847 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 10.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 9.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 24 1 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 8 1 0 0 0 0 4 25 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 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 17 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 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 22 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 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 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 > 376248 > October 2011 > DTP/NCI DIS export via PP > 35290-22-3 > Consistent with Molecular Formula > C31H22O5 > 475 > NORDRACORUBIN > Nordracorubin $$$$ 661755 CML DOM 08121414022D 60 66 0 0 0 0 0 0 0 0999 V2000 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 10.7673 -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 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 6.8702 -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 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 10.7673 -5.1495 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 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 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 6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -7.3995 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 13.3654 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -10.3995 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 12.0664 -11.8995 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 13.3654 -9.6495 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 -7.3995 0.0000 O 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 15.9635 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -2.8995 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 4.2721 -1.3995 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 18.5616 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5616 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -14.1495 0.0000 O 0 0 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 13.3654 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -7.3995 0.0000 O 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 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -11.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7502 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2502 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5002 -3.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5002 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 14 1 0 0 0 0 3 4 1 0 0 0 0 3 55 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 6 0 0 0 5 54 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 39 1 0 0 0 0 8 45 1 6 0 0 0 9 39 1 0 0 0 0 9 46 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 34 2 0 0 0 0 35 30 1 1 0 0 0 31 49 1 1 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 48 1 6 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 38 34 1 1 0 0 0 35 36 2 0 0 0 0 35 50 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 51 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 M END > 661755 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C46H48N2O8.2C2H4O2 > 877 > MICHELLAMINE B > Michellamine B diacetic acid salt $$$$ 285116 CML DOM 08121414022D 113122 0 0 0 0 0 0 0 0999 V2000 0.2545 6.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 7.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 7.8895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 7.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 5.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 5.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 4.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 5.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 7.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 7.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 5.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 5.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 6.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 7.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 3.7865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 3.7865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 2.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 1.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 -0.1524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 1.3095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -2.3714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 -2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -3.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -3.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -3.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -3.8894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 -5.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0585 -5.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 -6.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 -5.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -5.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -5.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -6.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -3.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -4.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -3.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -4.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -3.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 -2.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -3.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -4.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -1.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -0.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 1.4865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 2.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -3.1163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -3.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -3.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -4.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -5.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 -4.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 -2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 -4.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -4.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -3.2923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 -2.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 3.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9573 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 4.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 5.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 3.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 5.0855 0.0000 O 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 3 1 0 0 0 0 2 13 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 11 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 8 11 1 0 0 0 0 10109 1 0 0 0 0 10112 1 0 0 0 0 12 13 1 0 0 0 0 12 14 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 15 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17113 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 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 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 82 1 0 0 0 0 33 34 1 0 0 0 0 33 82 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 50 1 0 0 0 0 43 44 1 0 0 0 0 43 46 1 0 0 0 0 44 45 2 0 0 0 0 44 49 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 49 53 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 56 60 2 0 0 0 0 56 62 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 2 0 0 0 0 63 65 2 0 0 0 0 63 67 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 2 0 0 0 0 68 70 2 0 0 0 0 68 73 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 72 75 2 0 0 0 0 72 83 1 0 0 0 0 76 77 1 0 0 0 0 76 81 1 0 0 0 0 76 82 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 78 89 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 83 1 0 0 0 0 81 84 1 0 0 0 0 84 85 1 0 0 0 0 84 88 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 87107 1 0 0 0 0 89 90 1 0 0 0 0 89 93 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 2 0 0 0 0 94103 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 96103 1 0 0 0 0 97 99 2 0 0 0 0 97104 1 0 0 0 0 100101 1 0 0 0 0 100102 2 0 0 0 0 100104 1 0 0 0 0 101105 2 0 0 0 0 101106 1 0 0 0 0 107108 2 0 0 0 0 107112 1 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 M END > 285116 > October 2011 > DTP/NCI DIS export via PP > 12656-09-6 > Consistent with Molecular Formula > C71H81N19O18S5 > 1649 > SIOMYCIN A > Thiostrepton,1-Valine-2-(2,3-didehydroalanine)- > Thiostrepton, 1-valine-2-(2,3-didehydroalanine)- $$$$ 349438 CML DOM 08121414022D 12 12 0 0 0 0 0 0 0 0999 V2000 -8.9609 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1744 -0.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7109 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2109 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7474 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0089 1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -3.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 349438 > October 2011 > DTP/NCI DIS export via PP > 55659-41-1 > Consistent with Molecular Formula > C9H12O3 > 168 > 4-IPOMEANOL > 4-IPOMEANOL > 4-Ipomeanol > 1-Pentanone, 1-(3-furanyl)-4-hydroxy- $$$$ 131547 CML DOM 08121414022D 38 43 0 0 0 0 0 0 0 0999 V2000 4.3612 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5574 0.0538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5574 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5574 -2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8564 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8564 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7064 -3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 -4.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6960 -6.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9460 -7.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4460 -7.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6960 -6.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4460 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4423 -9.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -8.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -10.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 -11.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0152 -10.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 -9.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5423 -12.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 0.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -6.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9460 -5.3876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 2.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -0.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1554 -2.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4545 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5932 -4.0952 0.0000 H 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 34 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 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 6 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 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 6 0 0 0 13 14 1 0 0 0 0 13 36 1 6 0 0 0 15 21 1 0 0 0 0 21 16 1 6 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 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 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 23 30 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 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 M END > 131547 > October 2011 > DTP/NCI DIS export via PP > 2632-29-3 > Consistent with Molecular Formula > C29H37N3O3 > 476 > Marckine > TUBOLOSINE > TUBULOSINE > Tubulosan-8'-ol, 10,11-dimethoxy- > 1H-Pyrido[3,4-b]indol-6-ol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro- 9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]- 2,3,4,9-tetrahydro-, (1R)- > Tubulosine $$$$ 180515 CML DOM 08121414022D 14 14 0 0 0 0 0 0 0 0999 V2000 -4.4070 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 2.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 180515 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H12O4 > 196 > VERMICULINE > Vermiculine $$$$ 255109 CML DOM 08121414022D 45 46 0 0 0 0 0 0 0 0999 V2000 -2.3413 -7.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -6.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -7.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -6.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -8.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -5.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -7.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -8.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 -6.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -4.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -7.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -10.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 -6.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -7.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -11.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -8.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 -7.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 -12.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 -11.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -9.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -12.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -9.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -12.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -10.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -13.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -12.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -10.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -13.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -9.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -12.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -14.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -10.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -12.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -14.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 -15.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 -15.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -4.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -6.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -8.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -9.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -16.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3626 -14.1589 0.0000 H 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 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 7 10 1 0 0 0 0 31 33 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 25 43 1 0 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 M END > 255109 > October 2011 > DTP/NCI DIS export via PP > 64202-81-9 > Consistent with Molecular Formula > C28H39N3O8 > 546 > GELDANAMYCIN ANALOG > 17-Aminodemethoxygeldanamycin > 17-Amino-17-demethoxygeldanamycin > Geldanamycin, 17-amino-17-demethoxy- $$$$ 287088 CML DOM 08121414022D 38 45 0 0 0 0 0 0 0 0999 V2000 2.0885 2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 2.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -0.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 0.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 3.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 0.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 -3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -4.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -0.9140 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 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 30 32 2 0 0 0 0 36 37 2 0 0 0 0 15 38 1 0 0 0 0 M END > 287088 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H30O9 > 511 > PHYSALIN B > Physalin B $$$$ 325014 CML DOM 08121414022D 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.))- $$$$ 345647 CML DOM 08121414022D 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- $$$$ 382796 CML DOM 08121414022D 41 47 0 0 0 0 0 0 0 0999 V2000 -7.7094 -10.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7094 -11.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -9.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -12.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -8.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -10.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -11.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -7.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -9.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -12.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -14.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -9.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -7.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -10.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -13.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -11.2586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -6.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -4.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -12.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -8.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -11.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -7.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -12.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -5.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -5.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -9.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -4.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -3.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -5.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -4.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -3.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -14.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -12.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -9.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -10.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -12.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -13.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -13.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -11.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -10.6314 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 5 9 2 0 0 0 0 6 9 1 0 0 0 0 6 10 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 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 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 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 41 1 0 0 0 0 37 38 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 M END > 382796 > October 2011 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C31H25N3O7 > 552 $$$$ 526417 CML DOM 08121414022D 81 86 0 0 0 0 0 0 0 0999 V2000 15.0882 14.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 18.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 24.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3285 23.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 14.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 19.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5157 9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 21.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5386 18.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 7.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 27.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 6.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 27.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 9.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8382 26.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 26.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 11.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 22.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 11.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 18.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4833 14.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 9.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 25.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 8.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 25.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 10.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 22.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 14.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 17.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 12.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 18.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 13.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 18.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0882 17.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 10.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8657 21.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 13.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 17.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 14.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 17.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 11.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 19.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 10.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0391 20.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6267 8.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 23.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 10.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 21.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 11.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8382 23.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 9.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 23.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8382 15.9577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 15.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 12.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 19.8548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 13.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 18.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 10.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 20.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 12.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 19.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 14.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 17.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9883 10.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 19.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 8.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1946 19.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 9.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 21.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 10.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 20.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0286 16.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0641 18.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 15.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 16.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 13.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 19.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 48 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 6 49 1 0 0 0 0 7 60 1 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 11 77 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 20 52 2 0 0 0 0 21 30 1 0 0 0 0 21 53 2 0 0 0 0 22 33 1 0 0 0 0 22 74 1 0 0 0 0 23 34 1 0 0 0 0 23 75 1 0 0 0 0 24 35 1 0 0 0 0 24 76 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 50 1 0 0 0 0 29 54 2 0 0 0 0 30 51 1 0 0 0 0 30 55 2 0 0 0 0 31 40 1 0 0 0 0 31 56 1 0 0 0 0 32 41 1 0 0 0 0 32 57 1 0 0 0 0 33 42 1 0 0 0 0 33 58 1 0 0 0 0 34 43 1 0 0 0 0 34 59 1 0 0 0 0 35 44 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 45 1 0 0 0 0 36 61 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 46 1 0 0 0 0 38 48 1 0 0 0 0 38 62 1 0 0 0 0 39 47 1 0 0 0 0 39 49 1 0 0 0 0 39 63 1 0 0 0 0 40 60 1 0 0 0 0 40 64 2 0 0 0 0 41 61 1 0 0 0 0 41 65 2 0 0 0 0 42 57 1 0 0 0 0 42 66 2 0 0 0 0 43 56 1 0 0 0 0 43 67 2 0 0 0 0 44 62 1 0 0 0 0 44 68 2 0 0 0 0 45 63 1 0 0 0 0 45 69 2 0 0 0 0 46 70 2 0 0 0 0 46 74 1 0 0 0 0 47 71 2 0 0 0 0 47 75 1 0 0 0 0 50 58 1 0 0 0 0 50 72 2 0 0 0 0 51 59 1 0 0 0 0 51 73 2 0 0 0 0 56 78 1 0 0 0 0 57 79 1 0 0 0 0 58 80 1 0 0 0 0 59 81 1 0 0 0 0 M END > 526417 > October 2011 > DTP/NCI DIS export via PP > 512-64-1 > Consistent with Molecular Formula > C51H64N12O12S2 > 1101 > Levomycin > ECHINOMYCIN > ECHINOMYCIN > Echinomycin A > S-426-S (Lepetit) > 2-Quinoxalinecarboxmide, N,N'-[2,4,12,15,17,25-hexamethyl-11,24-bis(1-methylethyl) -27-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa -28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan e-7,20-diyl]bis- > WLN: T C-16-6-16-/CE& A B C- C- 2CP E& AS CX C-S DNV GMV KOV NNV PXNV TMV A&OV D&NVTJ D1 > Quinomycin A > Echinomycin $$$$ 63701 CML DOM 08121414022D 21 23 0 0 0 0 0 0 0 0999 V2000 2.5264 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -1.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 -3.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4244 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8061 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 -6.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 2.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2327 -3.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -5.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -0.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 4.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 20 21 3 0 0 0 0 M END > 63701 > October 2011 > DTP/NCI DIS export via PP > 606-58-6 > Consistent with Molecular Formula > C12H13N5O4 > 291 > B181008 > Vengicide > Unamycin B > TOYOCAMYCIN > TOYOCAMYCIN > Toyocamycin > Antibiotic 1037 > Antibiotic E 212 > 7-Deaza-7-cyanoadenosine > 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-.beta.-D-ribofuranosyl- > 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-.beta.-D-ribofuranosyl- $$$$ 400978 CML DOM 08121414022D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.5205 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -6.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2967 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3326 -1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -2.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -5.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -4.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 8 2 1 1 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 M END > 400978 > October 2011 > DTP/NCI DIS export via PP > 1146-04-9 > Consistent with Molecular Formula > C15H20O3 > 248 > DR-15977 > ILLUDIN M > Illudin M > Illudine M > Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S-trans)- > Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S,6'R)- > Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3'.beta.,6'.alpha.-dihydroxy- 2',2',4',6'-tetramethyl- $$$$ 9168 CML DOM 08121414022D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.4031 -5.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -1.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8022 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5522 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8022 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 -4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8022 -5.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0522 -7.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8022 -8.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.5522 -7.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0522 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5522 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8022 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3022 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5522 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0522 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3022 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8022 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0522 0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0522 -2.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5522 -4.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0522 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7012 -5.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -6.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -4.1124 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 4 1 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 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 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 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 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 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > 9168 > October 2011 > DTP/NCI DIS export via PP > 23110-15-8 > Consistent with Molecular Formula > C26H34O7 > 459 > H-3 > U 5762 > Fugilin > Fumidil > Fugillin > Fumadil B > Fumidil B > FUMAGILLIN > Fumagillin > Amebacilin > Amebacillin > Fumagillin DCH > 2,4,6,8-Decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl ester > 2,4,6,8-Decatetraene-dioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl ester > WLN: BT3OTJ B C2UY > 2,4,6,8-Decatetraenedioic acid, mono[5-methoxy-4-[2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, [3R-[3.alpha.,4.alpha.(2R*,3R*),5.beta.,6.beta.(all-E)]]- > 2,4,6,8-Decatetraenedioic acid, mono[4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl] ester > 2,4,6,8-Decatetraenedioic acid, mono[4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl] ester $$$$