32065 CML DOM 06261508302D 5 4 0 0 0 0 0 0 0 0999 V2000 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 3 4 1 0 0 0 0 M END > 32065 > September 2014 > DTP/NCI DIS export via PP > 127-07-1 > Consistent with Molecular Formula > CH4N2O2 > 76 > Hydroxyurea > Hydroxycarbamide > Hydrea > Hydroxylamine, N-carbamoyl- > Hydroxylamine, N-(aminocarbonyl)- > N-Carbamoylhydroxylamine > N-Hydroxyurea > Hydroxyurea(d4) > Carbamoyl oxime > Hydroxyurea (D4) > Hydroxycarbamine > Carbamyl hydroxamate > Carbamohydroximic acid > Carbamohydroxamic acid > Carbamohydroxyamic acid > Onco-carbide > Biosupressin > HU > Hydura > Hidrix > Litalir > SQ 1089 > Litaler > Hydreia > Oxyurea > Hydurea > SK 22591 > NCI-C04831 > NSC 32065 > HYDROXYUREA > Hydroxyurea > Hydroxylurea > WLN: ZVMQ > Urea, hydroxy- > Urea, hydroxy- $$$$ 3970 CML DOM 06261508302D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 8 10 1 0 0 0 0 M END > 3970 > September 2014 > DTP/NCI DIS export via PP > 66-22-8 > Consistent with Molecular Formula > C4H4N2O2 > 112 > Ura > Pyrod > Pirod > URACIL > Hybar X > RU 12709 > 2,4-Pyrimidinediol > 2,4-Pyrimidinedione > 2,4-Dioxopyrimidine > 2,4-Dihydroxypyrimidine > 2,4(1H,3H)-Pyrimidinedione > Uracil > Uracil $$$$ 4728 CML DOM 06261508302D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.3571 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.1873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -1.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 0.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 M END > 4728 > September 2014 > DTP/NCI DIS export via PP > 4005-51-0 > Consistent with Molecular Formula > C2H3N3S > 101 > ATDA > X 26 > TF 128 > NSC 4728 > FDA 0084 > Aminothiadiazole > 2-Aminothiadiazole > 2-AMINOTHIADIAZOLE > 2-Amino-1,3,4-thiadiazole > 2-Amino-1-thia-3,4-diazole > 1,3,4-Thiadiazole, 2-amino > 1,3,4-Thiadiazol-2-amine > 1,3,4-Thiadiazole, 2-amino- $$$$ 4960 CML DOM 06261508302D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > 4960 > September 2014 > DTP/NCI DIS export via PP > 150-76-5 > Consistent with Molecular Formula > C7H8O2 > 124 > MME > HQMME > Mequinol > Usaf an-7 > Leucobasal > p-Guaiacol > Mechinolum > Leucodine B > p-Methoxyphenol > 4-Methoxyphenol > p-Hydroxyanisole > 4-Hydroxyanisole > Novo-Dermoquinona > Hydroquinone methyl ether > 1-Hydroxy-4-methoxybenzene > Hydroquinone monomethyl ether > Monomethyl ether hydroquinone > WLN: QR DO1 > Phenol, 4-methoxy- > Phenol, p-methoxy- $$$$ 5354 CML DOM 06261508302D 8 8 0 0 0 0 0 0 0 0999 V2000 0.2522 -2.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -3.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 -3.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 -4.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -4.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -1.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -2.5631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 M END > 5354 > September 2014 > DTP/NCI DIS export via PP > 95-54-5 > Consistent with Molecular Formula > C6H8N2 > 108 > PODA > OPDA > EK 1700 > SQ 15500 > Orthamine > C.I. 76010 > 2-Aminoaniline > o-Diaminobenzene > o-Benzenediamine > 1,2-Diaminobenzene > 1,2-Phenylenediamine > C.I. Oxidation Base 16 > WLN: ZR BZ > 1,2-Benzenediamine > o-Phenylenediamine $$$$ 65381 CML DOM 06261508302D 8 7 0 0 0 0 0 0 0 0999 V2000 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 3 4 3 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 M END > 65381 > September 2014 > DTP/NCI DIS export via PP > 543-21-5 > Consistent with Molecular Formula > C4H4N2O2 > 112 > Lenamycin > Aquamycin > CELLOCIDIN > Cellocidin > Acetylenedicarboxylic acid diamide > WLN: ZV1UU1VZ > 2-Butynediamide > Acetylenedicarboxamide $$$$ 89303 CML DOM 06261508302D 9 9 0 0 0 0 0 0 0 0999 V2000 4.3987 4.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 4.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 M END > 89303 > September 2014 > DTP/NCI DIS export via PP > 533-75-5 > Consistent with Molecular Formula > C7H6O2 > 122 > Purpurocatechol > 2,4,6-Cycloheptatrien-1-one, 2-hydroxy- > Tropolone $$$$ 295156 CML DOM 06261508302D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -6.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 6 7 2 0 0 0 0 M END > 295156 > September 2014 > DTP/NCI DIS export via PP > 23438-23-5 > Consistent with Molecular Formula > C7H8O2 > 124 > 2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl- $$$$ 118976 CML DOM 06261508302D 10 10 0 0 0 0 0 0 0 0999 V2000 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 M END > 118976 > September 2014 > DTP/NCI DIS export via PP > 622-78-6 > Consistent with Molecular Formula > C8H7NS > 149 > Urogran > Tromalyt > Tromacaps > Benzyl mustard oil > Benzylisothiocyanate > Benzyl isothiocyanate > Toluene, .alpha.-isothiocyanato- > WLN: SCN1R > Benzene, (isothiocyanatomethyl)- > Isothiocyanic acid, benzyl ester > AB 2 > Benzylsenfoel $$$$ 261726 CML DOM 06261508302D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.5207 -8.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -3.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -5.2295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 -4.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -6.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -4.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -5.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -7.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -3.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 -6.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 -7.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 M END > 261726 > September 2014 > DTP/NCI DIS export via PP > 41729-52-6 > Consistent with Molecular Formula > C6H6N4O > 150 > ICN 4221 > 3-Deazaguanine > 4H-Imidazo[4,5-c]pyridin-4-one, 6-amino-1,5-dihydro- $$$$ 285166 CML DOM 06261508302D 11 12 0 0 0 0 0 0 0 0999 V2000 -6.5056 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 285166 > September 2014 > DTP/NCI DIS export via PP > 148-24-3 > Consistent with Molecular Formula > C9H7NO > 145 > Oxin > 8-OQ > Oxine > Tumex > Albisal > 8-Quinol > Oxychinolin > Quinophenol > Oxyquinoline > 8-Quinolinol > Fennosan H 30 > Phenopyridine > 8-Oxyquinoline > 8-Hydroxychinolin > 8-Hydroxyquinoline > 1-Azanaphthalene-8-ol $$$$ 529469 CML DOM 06261508302D 10 9 0 0 0 0 0 0 0 0999 V2000 -4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 529469 > September 2014 > DTP/NCI DIS export via PP > 5854-93-3 > Consistent with Molecular Formula > C3H7N3O4 > 149 > ALANOSINE > L-Alanosine > L-ALANOSINE > L-2-Amino-3-(hydroxynitrosamino)propionic acid > 2-Amino-3-(hydroxynitrosamino)propionic acid, L- > L-2-Amino-3-[(N-nitroso)hydroxylamino]propionic acid > Propionic acid, 2-amino-3-(hydroxynitrosamino)-, (L)- > WLN: QVYZ1NQNO -L > L-Alanine, 3-(hydroxynitrosoamino)- > Propionic acid, 2-amino-3-(hydroxynitrosamino)-, L- > Alanosine $$$$ 626433 CML DOM 06261508302D 11 11 0 0 0 0 0 0 0 0999 V2000 4.0356 1.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 1.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4257 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 -1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5404 0.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 0.2052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 2.8454 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7640 4.2157 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6622 2.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > 626433 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C4H2N2O4 > 142 > 3-Nitro-5-formylisoxazole $$$$ 635968 CML DOM 06261508302D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3579 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 1.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 -1.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -1.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 1.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 635968 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H11NO2 > 141 $$$$ 749 CML DOM 06261508302D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.2123 -5.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -7.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -2.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -8.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -2.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -6.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -4.7164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -8.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 3 9 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > 749 > September 2014 > DTP/NCI DIS export via PP > 134-58-7 > Consistent with Molecular Formula > C4H4N6O > 152 > AZG > Azan > 8 AG > SK 1150 > NSC-749 > Guanazol > Guanazolo > Pathocidin > PATHOCIDIN > Azaguanine > Pathocidine > 8-Azaguanine > 8-AZAGUANINE > AZAGUANINE,8 > Triazologuanine > v-Triazolo[4,5-d]pyrimidin-7-ol, 5-amino- > WLN: T56 BNNM FVM INJ HZ > 7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 5-amino-1,4-dihydro- > 7H-v-Triazolo[4,5-d]pyrimidin-7-one, 5-amino-1,6-dihydro- $$$$ 755 CML DOM 06261508302D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.2292 -4.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.1444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -6.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -7.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -5.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -5.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -6.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 755 > September 2014 > DTP/NCI DIS export via PP > 50-44-2 > Consistent with Molecular Formula > C5H4N4S > 152 > Mercaptopurine > 6-Purinethiol > 6-Mercaptopurine > 6-Thiopurine > Purinethol > 6-MP > 3H-Purine-6-thiol > Purine, 6-mercapto- > 7-Mercapto-1,3,4,6-tetrazaindene > Ismipur > MP > Leukeran > Leukerin > Leupurin > Purine-6-thiol, monohydrate > Mercapurin > Purimethol > Mercaleukin > Mern > 6-Thioxopurine > U-4748 > 6-Mercaptopurin > NCI-C04886 > 6 MP > Puri-Nethol > Mercaleukim > NSC 755 > WLN: T56 BM DN FN HNJ ISH > 6-MERCAPTOPURINE > 6H-Purine-6-thione, 1,7-dihydro- > Purine-6-thiol > Purinethiol > Hypoxanthine, thio- $$$$ 11779 CML DOM 06261508302D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.8335 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5835 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0835 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0835 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5835 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 11779 > September 2014 > DTP/NCI DIS export via PP > 10453-89-1 > Consistent with Molecular Formula > C10H16O2 > 168 > Chrysanthemic acid > Chrysanthemumic acid > (.+-.)-Chrysanthemumic acid > CHRYSANTHEMUMMONOCARBOXYLIC ACID > Chrysanthemummonocarboxylic acid > 3-Isobutenyl-2,2-dimethylcyclopropanecarboxylic acid > 2-(1-Isobutenyl)-3,3-dimethylcyclopropanecarboxylic acid > WLN: L3TJ A1 A1 BVQ C1UY1&1 > Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)- > Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)- $$$$ 18804 CML DOM 06261508302D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1047 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 -2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 2.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 -0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2187 -2.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 18804 > September 2014 > DTP/NCI DIS export via PP > 499-44-5 > Consistent with Molecular Formula > C10H12O2 > 164 > Hinokitol > Hinokitiol > THUJAPLICIN, BETA > .beta.-Thujaplicin > .beta.-Thujaplicine > 4-Isopropyltropolone > Tropolone, 4-isopropyl- > .beta.-Isopropyltropolon > 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one > WLN: L7VJ BQ DY1&1 > 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- > 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl- $$$$ 18805 CML DOM 06261508302D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7449 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -2.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -5.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -7.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -7.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -8.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 18805 > September 2014 > DTP/NCI DIS export via PP > 672-76-4 > Consistent with Molecular Formula > C10H12O2 > 164 > THUJAPLICIN, ALPHA > .gamma.-Thujaplicin > .gamma.-Thujaplicine > 5-Isopropyltropolone > WLN: L7VJ BQ EY1&1 > 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)- > 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl- $$$$ 37364 CML DOM 06261508302D 13 14 0 0 0 0 0 0 0 0999 V2000 2.5062 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9944 4.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4126 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 37364 > September 2014 > DTP/NCI DIS export via PP > 20535-83-5 > Consistent with Molecular Formula > C6H7N5O > 165 > 6-METHOXYGUANINE > 6-Methoxyguanine > O6-Methylguanine > 2-Amino-6-methoxypurine > 1H-Purin-2-amine, 6-methoxy- > Purine, 2-amino-6-methoxy- $$$$ 349438 CML DOM 06261508302D 12 12 0 0 0 0 0 0 0 0999 V2000 -8.9609 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1744 -0.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7109 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2109 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7474 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0089 1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -3.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 349438 > September 2014 > DTP/NCI DIS export via PP > 55659-41-1 > Consistent with Molecular Formula > C9H12O3 > 168 > 4-IPOMEANOL > 4-IPOMEANOL > 4-Ipomeanol > 1-Pentanone, 1-(3-furanyl)-4-hydroxy- $$$$ 400944 CML DOM 06261508302D 12 13 0 0 0 0 0 0 0 0999 V2000 -5.4707 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 2 0 0 0 0 3 10 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > 400944 > September 2014 > DTP/NCI DIS export via PP > 7467-33-6 > Consistent with Molecular Formula > C9H5NO2 > 159 > 5,6-Quinolinedione $$$$ 603719 CML DOM 06261508302D 11 12 0 0 0 0 0 0 0 0999 V2000 -5.8573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 M END > 603719 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H5NO3 > 151 $$$$ 614928 CML DOM 06261508302D 11 11 0 0 0 0 0 0 0 0999 V2000 2.7804 2.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 4.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 4.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 2.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 5.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 4.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 5.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 4.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 2.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > 614928 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H16O3 > 160 > Furan, 2,5-dihydroxy-3,3,4,4-tetramethyl- $$$$ 695218 CML DOM 06261508302D 11 11 0 0 0 0 0 0 0 0999 V2000 -7.8068 -0.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0203 -1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5568 -2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0568 -2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 -1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -1.6821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 0.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 695218 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H13NO3 > 159 $$$$ 3852 CML DOM 06261508302D 13 14 0 0 0 0 0 0 0 0999 V2000 1.1082 7.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 7.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 5.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 9.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 3.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 2.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 3852 > September 2014 > DTP/NCI DIS export via PP > 3565-26-2 > Consistent with Molecular Formula > C9H6N2O2 > 174 > Hydron III > 5-Nitroso-8-quinolinol > 5-Nitroso-8-cinnolinol > 8-Hydroxy-5-nitrosoquinoline > 5-Nitroso-8-hydroxyquinoline > WLN: T66 BNJ GNO JQ > 8-Quinolinol, 5-nitroso- > 8-Quinolinol, 5-nitroso- $$$$ 4170 CML DOM 06261508302D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 M END > 4170 > September 2014 > DTP/NCI DIS export via PP > 58-27-5 > Consistent with Molecular Formula > C11H8O2 > 172 > MNQ > Kipca > Kareon > Kaykot > Kanone > Karcon > Koaxin > Juva-K > Synkay > Kolklot > Hemodal > Mitenon > Kativ-G > Kayklot > K-Vitan > Aquakay > Klottone > Panosine > Mitenone > Menadion > Aquinone > Kaergona > Kappaxin > Prokayvit > Menadione > MENADIONE > Menaphtone > K-Thrombyl > Kayquinone > Menaphthon > Vitamin K3 > Menaquinone > Menaphthone > Usaf ek-5185 > Thyloquinone > Menaquinone 0 > Vitamin K2(0) > Kipca-Oil Soluble > Kipca, oil soluble > 2-Methylnaphthoquinone > 3-Methyl-1,4-naphthoquinone > 2-Methyl-1,4-naphthoquinone > 2-Methyl-1,4-naphthalenedione > WLN: L66 BV EVJ C1 > 1,4-Naphthalenedione, 2-methyl- > 1,4-Naphthoquinone, 2-methyl- > Kappaxan > 2-Methyl-1,4-naphthochinon $$$$ 4857 CML DOM 06261508302D 9 7 0 0 0 0 0 0 0 0999 V2000 -0.2746 -1.0246 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.6987 -5.0222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 -5.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -3.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -6.3212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -7.6203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M CHG 1 1 1 M END > 4857 > September 2014 > DTP/NCI DIS export via PP > 148-18-5 > Consistent with Molecular Formula > C5H11NS2.Na > 172 > DDC > DTC > DEDC > DEDK > Cupral > GS 694A > Thiocarb > Dithiocarb > NCI Co2835 > Sodium DEDT > Usaf ek-2596 > Dithiocarbamate > Sodium diethylaminodithioate > Sodium diethyldithiocarbamate > Diethyldithiocarbamate, sodium > Sodium diethyldithiocarbamaate > Diethyl sodium dithiocarbamate > Sodium N,N-diethyldithiocarbmate > Sodium diethylaminocarbodithioate > Sodium N,N-diethyldithiocarbamate > Diethyldithiocarbamic acid, sodium > Diethyl dithiocarbamate sodium salt > Diethyldithiocarbamic acid sodium salt > Diethyldithiocarbamic acid, sodium salt > Diethylcarbamodithioic acid, sodium salt > N,N-Diethyldithiocarbamic acid, sodium salt > Sodium salt of N,N-diethyldithiocarbamic acid > WLN: SUYSHN2 & 2 &-NA- > Carbamodithioic acid, diethyl-, sodium salt > Carbamic acid, diethyldithio-, sodium salt $$$$ 11897 CML DOM 06261508302D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.4224 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 11897 > September 2014 > DTP/NCI DIS export via PP > 483-55-6 > Consistent with Molecular Formula > C11H8O3 > 188 > Phthiokol > PHTHIOCOL > Phthiocol > 3-Hydroxy-2-methyl-1,4-naphthoquinone > 2-Hydroxy-3-methyl-1,4-naphthoquinone > 2-Methyl-3-hydroxy-1,4-naphthoquinone > WLN: L66 BV EVJ CQ D1 > 1,4-Naphthalenedione, 2-hydroxy-3-methyl- > 1,4-Naphthoquinone, 2-hydroxy-3-methyl- $$$$ 40212 CML DOM 06261508302D 10 10 0 0 0 0 0 0 0 0999 V2000 -4.6891 -3.5733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -3.5732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -8.0732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 -5.8232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -4.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -5.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -6.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 -4.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -3.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 40212 > September 2014 > DTP/NCI DIS export via PP > 1780-33-2 > Consistent with Molecular Formula > C6H6Cl2N2 > 177 > 4,6-dichloro-2,5-dimethylpyrimidine $$$$ 45388 CML DOM 06261508302D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.6825 -7.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -7.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -7.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -4.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 -5.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 -5.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 -8.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 -5.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9108 -3.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -4.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -3.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -3.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 45388 > September 2014 > DTP/NCI DIS export via PP > 4342-03-4 > Consistent with Molecular Formula > C6H10N6O > 182 > Dacarbazine > DTIC-Dome > DTIC > Imidazole carboxamide > 4-(Dimethyltriazeno)imidazole-5-carboxamide > Di-me-triazenoimidazolecarboxamide > Dimethyltriazenoimidazolecarboxamide > (Dimethyltriazeno)imidazolecarboxamide > 5-(Dimethyltriazeno)imidazole-4-carboxamide > 5-(Dimethyltriazeno)imidazole-4-carboximide > 5-(3,3-Dimethyltriazeno)imidazole-4-carboxamide > 5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide > 4-(3,3-Dimethyl-1-triazeno)imidazole-5-carboxamide > Carboxamide, 5-(3,3-dimethyl-1-triazeno)imidazole-4- > 4(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide > 4-(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide > 4-(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or 4)-carboxamide > Imidazole-4(or 5)-carboxamide, 5(or 4)-(3,3-dimethyl-1-triazeno)- > DIC > ICDT > DTIE > ICDMT > Deticene > DACARBAZINE > NSC 45388 > NCI-C04717 > WLN: T5M CNJ DVZ ENUNN1&1 > 1H-Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)- > Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)- $$$$ 51148 CML DOM 06261508302D 3 2 0 0 0 0 0 0 0 0999 V2000 -2.5245 -0.2745 0.0000 Cd 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > 51148 > September 2014 > DTP/NCI DIS export via PP > 10108-64-2 > Consistent with Molecular Formula > CdCl2 > 183 > Caddy > Vi-Cad > Dichlorocadmium > Cadmium chloride > Cadmium dichloride > WLN: CD G2 > Cadmium chloride (CdCl2) > Cadmium chloride > Kadmiumchlorid $$$$ 54297 CML DOM 06261508302D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.6205 -1.0337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 1.1671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 1.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > 54297 > September 2014 > DTP/NCI DIS export via PP > 28989-50-6 > Consistent with Molecular Formula > C7H6N2S2 > 182 $$$$ 99733 CML DOM 06261508302D 14 15 0 0 0 0 0 0 0 0999 V2000 1.8243 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 3 9 1 0 0 0 0 4 12 2 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 99733 > September 2014 > DTP/NCI DIS export via PP > 5016-18-2 > Consistent with Molecular Formula > C6H5N5O2 > 179 > Reumycin > Reumitsin > Rheumygin > Pyrimido[5,4-e]-as-triazine-5,7(6H,8H)-dione, 6-methyl- $$$$ 111041 CML DOM 06261508302D 15 16 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 M END > 111041 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H7N3O2 > 189 $$$$ 253272 CML DOM 06261508302D 13 12 0 0 0 0 0 0 0 0999 V2000 5.4391 0.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -0.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 2.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 -0.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 2.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 0.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3362 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 -3.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 253272 > September 2014 > DTP/NCI DIS export via PP > 81424-67-1 > Consistent with Molecular Formula > C6H11N3O4 > 189 > Caracemide > CARACEMIDE > Acetamide, N-[(methylamino)carbonyl]-N-[[(methylamino)carbonyl]oxy]- $$$$ 326397 CML DOM 06261508302D 12 13 0 0 0 0 0 0 0 0999 V2000 0.7500 4.8901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.8901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 326397 > September 2014 > DTP/NCI DIS export via PP > 6478-73-5 > Consistent with Molecular Formula > C7H4Cl2N2 > 187 $$$$ 369317 CML DOM 06261508302D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7500 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 3 0 0 0 0 M END > 369317 > September 2014 > DTP/NCI DIS export via PP > 79174-47-3 > Consistent with Molecular Formula > C8H5FN2S > 180 $$$$ 369318 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 369318 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H10N2S > 190 $$$$ 625639 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 625639 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10N2O2 > 178 $$$$ 61805 CML DOM 06261508302D 14 16 0 0 0 0 0 0 0 0999 V2000 -2.0834 -0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 2.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -2.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -1.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 -2.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 11 1 1 1 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 6 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 6 0 0 0 10 11 1 0 0 0 0 M END > 61805 > September 2014 > DTP/NCI DIS export via PP > 56-25-7 > Consistent with Molecular Formula > C10H12O4 > 196 > CAN > Kantaridin > Cantharone > Cantharidin > CANTHARIDIN > Cantharidine > Cantharides camphor > 1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride > exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride > Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione > 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl- > 2,3-Dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride > WLN: T C555 A AO DVOVTJ C1 G1 > 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3a.alpha.,4.beta.,7.beta.,7a.alpha.)- > 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, 2,3-dimethyl- $$$$ 95580 CML DOM 06261508302D 14 13 0 0 0 0 0 0 0 0999 V2000 2.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 95580 > September 2014 > DTP/NCI DIS export via PP > 3073-59-4 > Consistent with Molecular Formula > C10H20N2O2 > 200 > HMBA > HMBA > Hexamethylenediacetamide > HEXAMETHYLENEBISACETAMIDE > Hexamethylene bisacetamide > N,N'-Hexamethylenebisacetamide > N,N'-Diacetylhexamethylenediamine > Acetamide, N,N'-1,6-hexanediylbis- > Acetamide, N,N'-hexamethylenebis- $$$$ 95678 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 -6.1202 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 95678 > September 2014 > DTP/NCI DIS export via PP > 3814-79-7 > Consistent with Molecular Formula > C7H8N4OS > 196 > 3-HP > 3-HP > Picolinaldehyde, 3-hydroxy-, thiosemicarbazone > Pyridine-2-carboxaldehyde, 3-hydroxy-, thiosemicarbazone > Hydrazinecarbothioamide, 2-[(3-hydroxy-2-pyridinyl)methylene]- $$$$ 98447 CML DOM 06261508302D 15 15 0 0 0 0 0 0 0 0999 V2000 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 12 13 3 0 0 0 0 14 15 3 0 0 0 0 M CHG 2 8 1 9 -1 M END > 98447 > September 2014 > DTP/NCI DIS export via PP > 2700-23-4 > Consistent with Molecular Formula > C10H5N3O2 > 199 > AG 1714 > DICYANO-P-NITROSTYRENE > p-Nitrobenzalmalonitrile > 4'-Nitro-1,1-dicyanostyrene > p-Nirobenzylidene malononitrile > 4-Nitrobenzylidenemalononitrile > 4-(2,2-Dicyanoethenyl)nitrobenzene > .beta.,.beta.-Dicyano-p-nitrostyrene > Malononitrile, (p-nitrobenzylidene)- > 2-Cyano-3-(p-nitrophenyl)acrylonitrile > Propanedinitrile, [(4-nitrophenyl)methylene]- $$$$ 148958 CML DOM 06261508302D 15 16 0 0 0 0 0 0 0 0999 V2000 4.1640 -0.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -3.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -2.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -0.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -6.2581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4785 -4.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 -4.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -4.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -4.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 -2.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 8 2 1 6 0 0 0 3 7 1 0 0 0 0 8 3 1 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 M END > 148958 > September 2014 > DTP/NCI DIS export via PP > 37076-68-9 > Consistent with Molecular Formula > C8H9FN2O3 > 200 > FT 207 > Neberk > Tegafur > Citofur > Ftorafur > Futraful > Fluorofur > Sinoflurol > Uracil, 5-fluoro-1-(tetrahydro-2-furyl)- > 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- $$$$ 176324 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 1.9128 3.4599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 0.8198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 -1.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 3.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 -0.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2993 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7259 0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9874 2.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 5 4 1 6 0 0 0 8 5 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 176324 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C5H7ClN2O4 > 195 > Hydroxy AT 125 > 5-Isoxazoleacetic acid, .alpha.-amino-3-chloro-4,5-dihydro-4-hydroxy- > 5-Isoxazoleacetic acid, .alpha.-amino-3-chloro-4,5-dihydro-4-hydroxy-, (4R-(4.alpha.,5.beta.(S*)))- > 5-isoxazolecetic Acid, .alpha.-amino-3-chloro-4,5-dihydro-4-hydrxoxy-, [4R-[4.alpha.,5.beta.(S*)]]- $$$$ 620050 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 620050 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10O3S > 198 $$$$ 625748 CML DOM 06261508302D 14 16 0 0 0 0 0 0 0 0999 V2000 -2.0490 7.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 4.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 8.8713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 2.8713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 10.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 M END > 625748 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H12N6 > 192 > 1,2,4,5-tetrazine, 3,6-bis(1-azetidinyl)- $$$$ 664298 CML DOM 06261508302D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7500 2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 3.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 1.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 664298 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H16N2O > 204 $$$$ 673912 CML DOM 06261508302D 14 17 0 0 0 0 0 0 0 0999 V2000 -3.8429 -8.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -7.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -7.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -9.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -7.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 -9.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -5.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -5.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -6.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -4.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -4.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -2.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -2.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 673912 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H13N3O > 191 $$$$ 1620 CML DOM 06261508302D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.6295 -4.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -2.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2988 -7.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 -6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 -5.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 -4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3025 -6.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -6.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -4.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -3.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -2.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 1620 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H9N5O > 215 > 4-[[(2-FURANYL)METHYL]AMINO]-1H-PYRAZOLO[3,4-D]PYRIMIDINE $$$$ 4280 CML DOM 06261508302D 16 18 0 0 0 0 0 0 0 0999 V2000 0.2745 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 4280 > September 2014 > DTP/NCI DIS export via PP > 484-11-7 > Consistent with Molecular Formula > C14H12N2 > 208 > Neocuproin > neo-Cuproin > Neocuproine > 2,9-Dimethylphenanthroline > 2,9-Dimethyl-o-phenanthroline > 2,9-Dimethyl-1,10-phenanthroline > 1,10-Phenanthroline, 2,9-dimethyl- > 1,10-Phenanthroline, 2,9-dimethyl- $$$$ 26045 CML DOM 06261508302D 14 15 0 0 0 0 0 0 0 0999 V2000 -8.4554 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 -6.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > 26045 > September 2014 > DTP/NCI DIS export via PP > 6374-92-1 > Consistent with Molecular Formula > C8H3Cl2NO2 > 216 > 5,7-Dichloroisatin > Isatin, 5,7-dichloro- > 5,7-Dichloroindole-2,3-dione > 1H-Indole-2,3-dione, 5,7-dichloro- > Indole-2,3-dione, 5,7-dichloro- $$$$ 107415 CML DOM 06261508302D 16 19 0 0 0 0 0 0 0 0999 V2000 4.7670 0.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 1.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7025 1.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 3.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 107415 > September 2014 > DTP/NCI DIS export via PP > 884-68-4 > Consistent with Molecular Formula > C13H15NO2 > 217 > Allosecurinin > Allosecurinine > Phyllochrysine > Securinan-11-one, (2.alpha.)- > 2-Allosecurinine $$$$ 132493 CML DOM 06261508302D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 12 2 0 0 0 0 3 10 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 132493 > September 2014 > DTP/NCI DIS export via PP > 61895-38-3 > Consistent with Molecular Formula > C11H10N2O3 > 218 > 5,8-Quinolinedione, 7-amino-6-methoxy-2-methyl- $$$$ 159935 CML DOM 06261508302D 20 20 0 0 0 0 0 0 0 0999 V2000 1.7141 1.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 4.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 3.0218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 0.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 4.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 3.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8075 -0.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0071 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7078 1.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8054 -0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1048 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6058 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 159935 > September 2014 > DTP/NCI DIS export via PP > 28277-68-1 > Consistent with Molecular Formula > C10H12N2O4 > 224 $$$$ 166464 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 166464 > September 2014 > DTP/NCI DIS export via PP > 27978-30-9 > Consistent with Molecular Formula > C9H10ClNOS > 216 > Acetamide, 2-chloro-N-[4-(methylthio)phenyl]- $$$$ 357683 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.4408 -8.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 -8.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -7.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -10.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -10.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -8.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -6.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -11.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 -10.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -10.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -7.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -5.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -6.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -3.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -3.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -9.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -1.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -4.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 1 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > 357683 > September 2014 > DTP/NCI DIS export via PP > 79127-35-8 > Consistent with Molecular Formula > C10H9NO5 > 223 > XK 213 > ECHINOSPORIN > 1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-5-hydroxy-8-oxo-, (1.alpha.,4a.beta.,5.beta.,7a.beta.)-(-)- > 1,5-(epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-5-hydroxy-8-oxo-, (1.alpha.,4a.beta.,5.beta.,7a.beta.)-, (-)- $$$$ 403883 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 0.6327 2.2086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -0.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -2.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 6 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 1 0 0 0 8 12 1 6 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 M END > 403883 > September 2014 > DTP/NCI DIS export via PP > 77-53-2 > Consistent with Molecular Formula > C15H26O > 222 > CEDROL > Cedrol > EUDESMOL > .alpha.-Cedrol > 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.)]- > 8.beta.H-Cedran-8-ol $$$$ 606532 CML DOM 06261508302D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1524 8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 9.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 8.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 3.6087 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4514 2.8587 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8533 2.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 5.1087 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4457 3.6087 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7448 5.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 4 10 1 11 -1 13 1 14 -1 M END > 606532 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H7N3O5 > 213 $$$$ 635975 CML DOM 06261508302D 15 16 0 0 0 0 0 0 0 0999 V2000 -6.4574 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2945 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2339 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 -0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7434 -1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8041 -0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1923 -1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1316 -2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 635975 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H18O2 > 206 $$$$ 657449 CML DOM 06261508302D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 657449 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H8N2O3S > 212 $$$$ 666526 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5607 5.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6213 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1213 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5607 3.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6213 2.5258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 666526 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H16Cl2O > 223 $$$$ 688795 CML DOM 06261508302D 16 17 0 0 0 0 0 0 0 0999 V2000 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 688795 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H12O4 > 220 $$$$ 693053 CML DOM 06261508302D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.5765 -3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 -4.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0765 -3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -4.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -6.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -6.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 -4.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 -5.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -4.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4595 -4.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5780 -3.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 -6.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1907 -6.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3092 -5.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 693053 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H12N2O3 > 220 $$$$ 1771 CML DOM 06261508302D 12 11 0 0 0 0 0 0 0 0999 V2000 4.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -1.5736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 -2.8726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -2.8726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -4.1716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -5.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 -5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -6.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 1771 > September 2014 > DTP/NCI DIS export via PP > 137-26-8 > Consistent with Molecular Formula > C6H12N2S4 > 240 > Thiram > Tuex > TUEX > TNTD > TMTD > TMTDS > Tutan > Tuads > Tmtds > Heryl > Tersan > Arasan > Atiram > Hermal > Thiotox > Aapirol > Aatiram > Tyradin > Tulisan > Fermide > Fernide > Tirampa > Pomasol > Puralin > SQ 1489 > Thylate > Thiuram > Thiurad > Thiulix > Thiulin > Thiosan > Thiotex > Rezifilm > Tripomol > Nomersan > Thillate > Thiramad > Thirasan > Pomarsol > Fernacol > Tridipam > Arasan-m > Arasan-M > Fernasan > Hexathir > Kregasan > Mercuram > Spotrete > Sadoplon > Trametan > Thiram B > Tiuramyl > Ekagom TB > Falitiram > Thiram 75 > Formalsol > Vuagt-i-4 > Nobecutan > Normersan > Accel TMT > Thiram 80 > Tersan 75 > Thiuramyl > Thiuram-M > Thiuram M > Arasan 75 > Arasan-SF > VUAgT-I-4 > Thiuram D > Arasan 70 > Cyuram DS > Ekagom tb > Aceto TETD > Arasan 42S > Fernasan A > Hermat TMT > Panoram 75 > Thioscabin > Royal TMTD > Tetrasipton > Vulkacit TH > Arasan-sf-x > Sadoplon 75 > Arasan 42-S > Vulcafor TMT > Methyl tuads > Vulkacit mtic > Methyl Thiram > Polyram ultra > Vulcafor TMTD > Accelerator T > Vancida tm-95 > Pomarsol forte > Arasan 70-S Red > Vulkacit thiuram > Tetramethylthiuram > Zaprawa Nasienna T > Accelerator Thiuram > Tetrathiuram disulfide > Methylthiuram disulfide > Teramethylthiuram disulfide > Tetramethylthiuram disulfide > Tetramethylthiuram bisulfide > Thiuram M rubber accelerator > Tetramethylthiurum disulfide > Tetramethylthiurane disulfide > Tetramethylthiuram disulphide > Thiuram disulfide, tetramethyl- > Tetramethylenethiuram disulfide > Tersantetramethyldiurane sulfide > N,N-Tetramethylthiuram disulfide > Bis(diethylthiocarbamoyl) sulfide > Tetramethylthiocarbamoyldisulphide > Bis(dimethylthiocarbamyl) disulfide > Bis(dimethylthiocarbamoyl) disulfide > N,N,N',N'-Tetramethylthiuram disulfide > Tetramethylthioperoxydicarbonic diamide > Bis[(dimethylamino)carbonothioyl] disulfide > Formamide, 1,1'-dithiobis(N,N-dimethylthio- > .alpha.,.alpha.'-Dithiobis(dimethylthio)formamide > TETRAMETHYLTHIOPEROXYDICARBONIC ACID [(H2N)C(S)]2S2 > N,N'-(Dithiodicarbonothioyl)bis(N-methylmethanamine) > WLN: 1N1 & YUS & SSYUS & N1 & 1 > Thiram > Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetramethyl- > Disulfide, bis(dimethylthiocarbamoyl) > Tetramethyl-thiram disulfid > Bis(dimethyl-thiocarbamoyl)-disulfid > Thirame > Disulfure de tetramethylthiourame > Tetramethylthioramdisulfide > Disolfuro di tetrametiltiourame > Tiuram $$$$ 3905 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 -8.5442 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 3905 > September 2014 > DTP/NCI DIS export via PP > 1148-79-4 > Consistent with Molecular Formula > C15H11N3 > 233 > Ba 2799 > Tripyridyl > Tripyridine > 2,2',2''-Tripyridyl > 2,2',2''-Terpyridyl > 2,2',2''-Tripyridine > 2,2',2''-Terpyridine > 2,6-Bis(2-pyridyl)pyridine > .alpha.,.alpha.',.alpha.''-Tripyridyl > 2,2':6',2''-Terpyridine > 2,2':6',2''-Terpyridine $$$$ 5200 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 8.5048 -7.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 -5.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -7.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1029 -4.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -5.0358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 -3.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 -7.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 -5.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -4.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 -3.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 -7.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1029 -7.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -3.2988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 5200 > September 2014 > DTP/NCI DIS export via PP > 3054-70-4 > Consistent with Molecular Formula > C10H10N6O > 230 > Py 40 > Py 101 > 4-Pyrimidinol, 2,6-diamino-5-phenylazo- $$$$ 7210 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 15 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 11 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > 7210 > September 2014 > DTP/NCI DIS export via PP > 117-10-2 > Consistent with Molecular Formula > C14H8O4 > 240 > LTAN > Altan > Istin > Laxipur > Regulin > Danivac > Dantron > Dionone > Dorbane > Istizin > Dorbanex > Diaquone > Laxanorm > Danthron > Zwitsalax > Chrysazin > Laxipurin > Antrapurol > Usaf nd-59 > Laxanthreen > component of Doxan > component of Modane > component of Doxidan > component of Dorbantyl > 1,8-Dihydroxyanthraquinone > 1,8-Dihydroxy-9,10-anthraquinone > WLN: L C666 BV IVJ DQ NQ > 9,10-Anthracenedione, 1,8-dihydroxy- > Anthraquinone, 1,8-dihydroxy- > 1,8-Dihydroxyanthrachinon $$$$ 7833 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 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 -4.6471 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 M END > 7833 > September 2014 > DTP/NCI DIS export via PP > 128-95-0 > Consistent with Molecular Formula > C14H10N2O2 > 238 > C.I. 61100 > Krisolamine > Oil Violet R > Seacyl Violet R > Grasol Violet R > Setacyl Violet R > Oracet Violet 2R > Gracet Violet 2R > Setile Violet 3R > Nacelan Violet 4R > Duranol Violet 2R > Cibacet Violet 2R > Resiren Violet TR > Solvent Violet 11 > Disperse Violet K > Cibacet Violet E2R > Perliton Violet 3R > Artisil Violet 2RP > Setacyl Violet P-R > Cibacete Violet 2R > Amacel Heliotrope R > Dispersive Violet K > Acetate Red Violet R > Nyloquinone Violet R > Lurafix Red Violet RN > Microsetile Violet 3R > Sectacyl Violet propyl > C.I. Disperse Violet 1 > C.I. Disperse Violet 9 > C.I. Solvent Violet 11 > Celliton Fast Violet R > Celutate Red Violet RH > Fenacet Fast Violet 5R > Cilla Fast Red Violet RN > Celliton Fast Red Violet > Celanthrene Red Violet R > Amaplast Red Violet P 2R > 1,4-Diaminoanthraquinone > Miketon Fast Red Violet R > Artisil Direct Violet 2RP > 1,4-Anthraquinonyldiamine > Mideton Fast Red Violet R > Diacelliton Fast Violet 5R > Acetylon Fast Red Violet R > Interchem Acetate Violet R > Serisol Brilliant Violet 2R > Celliton Fast Red Violet RN > Supracet Brilliant Violet 3R > Interchem Hisperse Violet 2RH > 1,4-Diamino-9,10-anthraquinone > 1,4-Diamino-9-10-anthraquinone > Duranol Violet 2R, 1,4-diamino- > Celliton Fast Red Violet RNA-CF > Acetoquinone Light Heliotrope NL > Interchem Acetate Red Violet RRLF > WLN: L C666 BV IVJ DZ GZ > 9,10-Anthracenedione, 1,4-diamino- > Anthraquinone, 1,4-diamino- > 1,4-Diaminoanthrachinon $$$$ 11905 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 11905 > September 2014 > DTP/NCI DIS export via PP > 84-79-7 > Consistent with Molecular Formula > C15H14O3 > 242 > Lapachol > LAPACHOL > NSC 11905 > Taigu Wood > C.I. 75490 > Greenhartin > Taiguic acid > Lapachol Wood > Bethabarra Wood > Ipe-tobacco Wood > C.I. Natural Yellow 16 > Surinam Greenheart Wood > 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone > WLN: L66 BV EVJ CQ D2UY1&1 > 1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)- > 1,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-2-butenyl)- > Tecomin $$$$ 18938 CML DOM 06261508302D 17 16 0 0 0 0 0 0 0 0999 V2000 3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2745 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7745 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 18938 > September 2014 > DTP/NCI DIS export via PP > 2507-55-3 > Consistent with Molecular Formula > C14H28O3 > 244 > 2-Hydroxymyristic acid > 2-Hydroxytetradecanoic acid > .alpha.-Hydroxymyristic acid > TETRADECANOIC ACID, 2-HYDROXY > Tetradecanoic acid, 2-hydroxy- > Tetradecanoic acid, 2-hydroxy- $$$$ 21548 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -7.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -10.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -10.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 21548 > September 2014 > DTP/NCI DIS export via PP > 50-89-5 > Consistent with Molecular Formula > C10H14N2O5 > 242 > DT > DThyd > Thymidin > THYMIDINE > Deoxythymidin > Deoxythymidine > 2'-Deoxythymidine > 5-Methyldeoxyuridine > Thyminedeoxyriboside > Thymine-2-desoxyriboside > Uridine, 2'-deoxy-5-methyl- > .beta.-D-Ribofuranoside, thymine-1 2-deoxy- > 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-.beta.-D-ribofuranosyl)-5-methyl- > 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-5-methyl- > Thymidine > Thymidine $$$$ 33004 CML DOM 06261508302D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.0000 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -3.4635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 M END > 33004 > September 2014 > DTP/NCI DIS export via PP > 6265-55-0 > Consistent with Molecular Formula > C13H9NOS > 227 $$$$ 56544 CML DOM 06261508302D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.9108 -4.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -8.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -7.6534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 -5.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9355 -5.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 -6.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9355 -6.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -6.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -7.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -9.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -8.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -7.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -6.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 56544 > September 2014 > DTP/NCI DIS export via PP > 6622-22-6 > Consistent with Molecular Formula > C13H8O2S > 228 $$$$ 66914 CML DOM 06261508302D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.1716 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 66914 > September 2014 > DTP/NCI DIS export via PP > 58-81-1 > Consistent with Molecular Formula > C7H7Cl3N2 > 226 > Pyrimidine, 2,4,6-trichloro-5-propyl- $$$$ 86100 CML DOM 06261508302D 19 22 0 0 0 0 0 0 0 0999 V2000 -10.3563 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -6.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 86100 > September 2014 > DTP/NCI DIS export via PP > 4238-67-9 > Consistent with Molecular Formula > C16H14N2 > 234 $$$$ 87206 CML DOM 06261508302D 19 22 0 0 0 0 0 0 0 0999 V2000 -10.3563 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -6.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 87206 > September 2014 > DTP/NCI DIS export via PP > 4238-66-8 > Consistent with Molecular Formula > C16H12N2 > 232 > 11-Dimethylellipticine > Ellipticine, 11-demethyl- > 6H-Pyrido[4,3-b]carbazole, 5-methyl- > 6H-Pyrido[4,3-b]carbazole, 5-methyl- $$$$ 99027 CML DOM 06261508302D 13 14 0 0 0 0 0 0 0 0999 V2000 -9.8433 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > 99027 > September 2014 > DTP/NCI DIS export via PP > 53878-12-9 > Consistent with Molecular Formula > C10H7BrO2 > 239 $$$$ 118742 CML DOM 06261508302D 15 14 0 0 0 0 0 0 0 0999 V2000 6.2208 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8189 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8189 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 2.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 4.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 0.2744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5199 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8189 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1179 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4170 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 118742 > September 2014 > DTP/NCI DIS export via PP > 35832-09-8 > Consistent with Molecular Formula > C8H16N6.ClH > 233 > PMM HCl > PENTAMETHYLMELAMINE HCL > Pentamethylmelamine monoHCl > Pentamethylmelamine monohydrochloride > Melamine, N2,N2,N4,N4,N6-pentamethyl-, monohydrochloride > 1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N''-pentamethyl-, monohydrochloride $$$$ 126849 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1682 -7.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 -10.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -7.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 M END > 126849 > September 2014 > DTP/NCI DIS export via PP > 39935-49-4 > Consistent with Molecular Formula > C10H13NO6 > 243 > DAU > DeazaUrd > ICN 1007 > 3-DEAZAURIDINE > 3-Deazauridine > 2,4(1H,3H)-Pyridinedione, 1-.beta.-D-ribofuranosyl- $$$$ 169543 CML DOM 06261508302D 15 15 0 0 0 0 0 0 0 0999 V2000 4.6838 -2.7927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1756 -5.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 -1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1756 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -0.7153 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8448 0.7764 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7881 -1.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -4.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -6.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4256 -6.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 -5.5475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 -8.1456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6756 -8.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > 169543 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H8N4O2S2 > 244 > Hydrazinecarbothioamide, N-methyl-2-[(5-nitro-2-thienyl)methylene]- $$$$ 175634 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -4.6235 -3.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -5.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -9.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -7.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -8.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -3.5436 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -5.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -5.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 -5.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -7.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 -7.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -8.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -8.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -5.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -5.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -5.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -4.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -3.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 12 2 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 175634 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12N2OS > 244 > 4(1H)-Quinazolinone, 2,3-dihydro-2-(5-methyl-2-thienyl)- $$$$ 299879 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 299879 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9NO5 > 235 $$$$ 319726 CML DOM 06261508302D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.2405 -3.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -3.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 -5.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -6.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -5.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -6.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -7.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -7.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -10.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -10.3868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -11.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -13.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -12.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -13.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -9.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -9.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 319726 > September 2014 > DTP/NCI DIS export via PP > 71555-25-4 > Consistent with Molecular Formula > C11H14N4S > 234 > AZETIDINE CARBOTHIOIC ACID, [1-(2-PYRIDINYL)ETHYLIDENE]HYDRAZIDE > Azetidinecarbothioic acid, [1-(2-pyridinyl)ethylidene] hydrazide $$$$ 328587 CML DOM 06261508302D 13 15 0 0 0 0 0 0 0 0999 V2000 -4.5586 6.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 5.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 4.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 6.3991 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.4883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 6.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9131 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 328587 > September 2014 > DTP/NCI DIS export via PP > 30990-64-8 > Consistent with Molecular Formula > C8H10N2O2Se > 245 > 6H-[1,2,5]Oxaselenazolo[4,3,2-hi][2,1,3]benzoxaselenazole-3-SeIV, 7,8-dihydro-7,7-dimethyl- > 6H-[1,2,5]Oxaselenazolo[4,3,2-hi][2,1,3]benzoxaselenazole-3-SeIV, 7,8-dihydro-7,7-dimethyl- $$$$ 373853 CML DOM 06261508302D 14 15 0 0 0 0 0 0 0 0999 V2000 1.4000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 6.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 6.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8952 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 M END > 373853 > September 2014 > DTP/NCI DIS export via PP > 107089-76-9 > Consistent with Molecular Formula > C8H7ClN2O2S > 231 > 4H-1,2,4-Benzothiadiazine, 3-chloro-4-methyl-, 1,1-dioxide $$$$ 375294 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 -4.0429 -3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -6.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 -4.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -6.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -6.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3161 -5.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -5.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -8.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 2 0 0 0 0 8 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 M END > 375294 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H22O2 > 234 > CONFERTIFOLINE $$$$ 375575 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1912 5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 8.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 6.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 8.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 6.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 5.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 4.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 4.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 5.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 2.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 3.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3873 8.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 1 1 0 0 0 1 12 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 6 0 0 0 12 16 1 6 0 0 0 13 14 1 0 0 0 0 M END > 375575 > September 2014 > DTP/NCI DIS export via PP > 90597-22-1 > Consistent with Molecular Formula > C10H13N3O4 > 239 > CYCLOPENTENYLCYTOSINE > CYCLOPENTENYLCYTOSINE > Cyclopentenylcytosine > 2(1H)-Pyrimidinone, 4-amino-1-[4,5-dihydroxy- 3-(hydroxymethyl)-2-cyclopenten-1-yl]- $$$$ 379531 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7500 2.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 4.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 379531 > September 2014 > DTP/NCI DIS export via PP > 4955-79-7 > Consistent with Molecular Formula > C8H4Cl2N2S > 231 $$$$ 602617 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 M END > 602617 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H10N2O2 > 238 > Benzo[g]quinoxaline-5,10-dione, 5,10-dihydro-2,3-dimethyl- $$$$ 607347 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 3.6226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 6.2207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 6.2207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 607347 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H9Cl2FS > 239 > Benzene, 1-[[2-chloro-1-(chloromethyl)ethyl]thio]-4-fluoro- $$$$ 625355 CML DOM 06261508302D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2702 -0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -2.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -2.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -3.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -1.1894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 1.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 3.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 2.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 625355 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H11FN2O4 > 230 > 1-(2'-Deoxy-2'-fluoro-D-arabinofuranosyl)- 1,2-pyrimidine-2-one $$$$ 635563 CML DOM 06261508302D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 6.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 7.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3879 7.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 9.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 8.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 6 1 7 -1 M END > 635563 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H6N4O3S > 238 $$$$ 637833 CML DOM 06261508302D 13 12 0 0 0 0 0 0 0 0999 V2000 4.6154 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -0.0666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8654 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 2.5315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8654 3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 5.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3654 3.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3654 1.2324 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1154 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3654 -1.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6154 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -1.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 637833 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C7H10O3S3 > 238 > Tris(acetylthio)methane $$$$ 645987 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 3.5726 8.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 7.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 6.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 4.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 2.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 2.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 6.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 7.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5410 6.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 7.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 9.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3274 8.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 645987 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H10N4O2 > 242 > 1,4-Benzenediol, 2,5-bis(1-pyrazolyl)- $$$$ 664286 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 1.5000 5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 5.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 3.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 664286 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H15N3O > 241 $$$$ 664331 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 -7.0924 3.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8789 1.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 3.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 7.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 7.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 7.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0961 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 5.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 7.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 8.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 10 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 664331 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12N2O2 > 228 $$$$ 674495 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 -11.6563 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -3.4635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -1.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 M END > 674495 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H12N2S > 240 > BENZOTHIAZOLE > Benzothiazole, 2-(4-amino-3-methylphenyl)- > Benzenamine, 4-(benzothiazol-2-yl)-2-methyl- $$$$ 697726 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.9976 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -6.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -2.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -8.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -6.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -6.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -3.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 -6.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 -8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -6.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M END > 697726 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H14N2O3 > 234 > RH 1 > RH-1 > 2,5-Diaziridinyl-3-(hydroxymethyl)- 6-methyl-1,4-benzoquinone > 2,5-Cyclohexadiene-1,4-dione,2,5-bis(1-aziridinyl)-3-(hydroxymethyl)-6-methyl- $$$$ 186 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -9.4683 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 1 0 0 0 11 18 1 6 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 186 > September 2014 > DTP/NCI DIS export via PP > 518-75-2 > Consistent with Molecular Formula > C13H14O5 > 250 > Citriain > Citrinin > Antimycin > WLN: T66 CO HV AUT&J D1 E1 G1 IVQ JQ > 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)- $$$$ 750 CML DOM 06261508302D 14 13 0 0 0 0 0 0 0 0999 V2000 -4.5386 -0.4624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -1.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 0.4624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -0.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > 750 > September 2014 > DTP/NCI DIS export via PP > 55-98-1 > Consistent with Molecular Formula > C6H14O6S2 > 246 > Busulfan > Myleran > Busulfex > 1,4-Dimethylsulfonoxybutane > 1,4-Butanediol dimethylsulfonate > GT 41 > X 149 > Mablin > NSC-750 > NSC 750 > Mileran > MYLERAN > GT 2041 > G.T. 41 > CB 2041 > Mielosan > Misulban > Mitostan > AN 33501 > Myelosan > Buzulfan > Mielucin > Mylecytan > Busulphan > C.B. 2041 > Mielevcin > Milecitan > NCI-C01592 > 2041 C. B. > Citosulfan > Leucosulfan > Myeloleukon > Sulphabutin > NSC-750sulphabutin > 1,4-Dimesyloxybutane > 1,4-Dimethanesulfonoxybutane > 1,4-Dimethylsulfonyloxybutane > 1,4-Dimethanesulfonyloxybutane > 1,4-Bis[methanesulfonoxy]butane > 1,4-Bis(methanesulfonyloxy)butane > 1,4-Butanediol dimethanesulfonate > Tetramethylene dimethane sulfonate > Tetramethylene bis[methanesulfonate] > Methanesulfonic acid, tetramethylene ester > WLN: WS1&O4OSW1 > 1,4-Butanediol, dimethanesulfonate > 1,4-Butanediol, dimethanesulfonate > Sulfabutin $$$$ 1906 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 -5.0366 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9116 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4116 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1616 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 -7.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 -7.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9116 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4116 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 -2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7866 -6.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -6.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -3.3481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1906 > September 2014 > DTP/NCI DIS export via PP > 98-77-1 > Consistent with Molecular Formula > C6H11NS2.C5H11N > 246 > Accelerator 552 > PMP (accelerator) > ''522'' Rubber accelerator > Piperidinium piperidinedithiocarbamate > Piperidine pentamethylenedithiocarbamate > Piperidinium pentamethylenedithiocarbamate > Piperidinium pentamethylene dithiocarbamate > Piperidinium N,N-pentamethylenedithiocarbamate > 1-Piperidinecarbodithioic acid, piperidine salt > Piperidinecarbodithioic acid, piperidinium salt > WLN: T6NTJ AYUS & SH & T6MTJ > 1-Piperidinecarbodithioic acid, compd. with piperidine (1:1) > 1-Piperidinecarbodithioic acid, compd. with piperidine (1:1) > PMP $$$$ 4114 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6387 7.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 8.2168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 9.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 3.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 5.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 10.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 9.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 8.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 7.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 3.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 2.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5591 5.2303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 7.4803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 4114 > September 2014 > DTP/NCI DIS export via PP > 5327-10-6 > Consistent with Molecular Formula > C5H9NOS2.C4H9NO > 250 > Morpholine-N-dithiocarbamate > Morpholinium 4-morpholinecarbodithioate > Morpholinium morpholine-N-dithiocarbamate > Morpholinium morpholine-N-dithiocarboxylate > Morpholinium-N-oxydiethylenedithiocarbamate > 4-Morpholinecarbodithioic acid, compd. with morpholine (1:1) > 4-Morpholinecarbodithioic acid, compd. with morpholine (1:1) $$$$ 10447 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 15 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > 10447 > September 2014 > DTP/NCI DIS export via PP > 81-54-9 > Consistent with Molecular Formula > C14H8O5 > 256 > PURPURIN > Verantin > Purpurin > Purpurine > C.I. 58205 > C.I. 75410 > Smoke Brown G > Hydroxylizaric acid > 1,2,4-Trihydroxyanthraquinone > 1,2,4-Trihydroxy-9,10-anthraquinone > WLN: L C666 BV IVJ DQ EQ GQ > 9,10-Anthracenedione, 1,2,4-trihydroxy- > Anthraquinone, 1,2,4-trihydroxy- > 1,2,4-Trihydroxyanthrachinon $$$$ 13966 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.7132 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0489 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 -3.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3480 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -4.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 -5.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3480 -5.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -4.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0489 -6.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -7.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 -5.7925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -6.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6470 -6.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -2.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 2 0 0 0 0 M END > 13966 > September 2014 > DTP/NCI DIS export via PP > 6259-19-4 > Consistent with Molecular Formula > C12H10N2O2S > 246 > Usaf nd-67 > Benzidine sulfone > 2,7-Diaminodiphenylenesulfone > 3,7-Diaminodiphenylene sulfone > Biphenylene sulfone, 3,7-diamino- > 3,7-Dibenzothiophenediamine, 5,5-dioxide > 3,7-Dibenzothiophenediamine, 5,5-dioxide $$$$ 22194 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -2.2506 -7.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -4.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -6.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -3.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -6.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -6.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -7.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 -6.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -7.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -7.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -8.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 -9.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -8.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -9.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 12 2 1 1 0 0 0 10 3 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 1 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 1 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 22194 > September 2014 > DTP/NCI DIS export via PP > 2529-64-8 > Consistent with Molecular Formula > C18H24O > 256 > 3-Deoxyestradiol > Estradiol, 3-deoxy- > 3-Deoxy-17.beta.-estradiol > 17.beta.-Estradiol, 3-deoxy- > 3-Deoxy-D-3,17.beta.-estradiol > 1,3,5(10)-Estratriene-17.beta.-ol > 17.beta.-Hydroxyestra-1,3,5(10)-triene > Estra-1,3,5(10)-trien-17-ol, (17.beta.)- > Estra-1,3,5(10)-trien-17.beta.-ol $$$$ 29603 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 3.6826 -0.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -2.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 0.0850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 -2.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6381 -4.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 -5.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -3.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0979 -6.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 -4.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6307 -6.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -2.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0405 -0.6427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.8715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 29603 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H10N6.ClH > 263 $$$$ 32946 CML DOM 06261508302D 14 12 0 0 0 0 0 0 0 0999 V2000 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 8 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > 32946 > September 2014 > DTP/NCI DIS export via PP > 7059-23-6 > Consistent with Molecular Formula > C5H12N8.2ClH > 257 > MGBG > MGGH > Methyl-G > Methyl-GAG > METHYL GAG > Methyl GAG > Mitoguazone > Guanylhydrazone > Methylglyoxal bis(guanylhydrazone)dihydrochloride > Methylglyoxal bis(guanylhydrazone) dihydrochloride > Methyl glyoxal bis(amidinohydrazone) dihydrochloride > Guanidine, 1,1'-methylethanediylidenedinitrilo)di-, dihydrochloride > Guanidine, 1,1'-[(methylethanediylidene)dinitrilo]di-, dihydrochloride, monohydrate > Hydrazinecarboximidamide, 2,2'-(1-methyl-1,2-ethanediylidene)bis-, dihydrochloride > Guanidine, 1,1'-[(methylethanediylidene)dinitrilo]di-, dihydrochloride > Guanidine, 1,1'-[(methylethanediylidene)dinitrilo]di-, dihydrochloride $$$$ 54650 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4169 4.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4169 5.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 54650 > September 2014 > DTP/NCI DIS export via PP > 6951-16-2 > Consistent with Molecular Formula > C15H11NO3 > 253 $$$$ 63984 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.4506 4.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 2.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 3.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 1.4783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 2.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 2.2013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 0.1901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -5.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 5.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 -4.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -2.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 M END > 63984 > September 2014 > DTP/NCI DIS export via PP > 73-03-0 > Consistent with Molecular Formula > C10H13N5O3 > 251 > Cordycepin > CORDYCEPIN > Cordycepine > 3-DEOXYADENOSINE > 3-Deoxyadenosine > 3'-Deoxyadenosine > 9-Cordyceposidoadenine > 9-(.beta.-D-3'-Deoxyribofuranosyl)adenine > .beta.-D-erythro-Pentofuranoside, adenine-9 3-deoxy- > 9H-Purine, 6-amino-9-(3-deoxy-.beta.-D-ribofuranosyl)- > 9H-Purin-6-amine, 9-(3-deoxy-.beta.-D-erythro-pentofuranosyl)- > Adenosine, 3'-deoxy- > Adenosine, 3'-deoxy- $$$$ 80087 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 3.6304 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 -4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -5.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 -7.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -6.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -9.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -10.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -11.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 -8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -9.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -11.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -10.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -0.7811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 -0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -6.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 80087 > September 2014 > DTP/NCI DIS export via PP > 443-30-1 > Consistent with Molecular Formula > C18H17N > 247 > DABI > [(4-Dimethylamino)benzylidene]indene > 1-[4-(Dimethylaminobenzylidene)]indene > N,N-Dimethyl-.alpha.-indolylidene-p-toluidine > p-Toluidine, .alpha.-inden-1-ylidene-N,N-dimethyl- > 4-(1H-Inden-1-ylidenemethyl)-N,N-dimethylbenzenamine > Benzenamine, 4-(1H-inden-1-ylidenemethyl)-N,N-dimethyl- $$$$ 85236 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8099 -2.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 2.2844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -1.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 2.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -2.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -2.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 10 2 1 6 0 0 0 13 3 1 6 0 0 0 8 4 1 6 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 1 0 0 0 16 21 1 6 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 M END > 85236 > September 2014 > DTP/NCI DIS export via PP > 6754-13-8 > Consistent with Molecular Formula > C15H18O4 > 262 > PF 56 > HELENALIN > Helenalin > WLN: T C575 DYVO MV KUTJ A1 BQ DU1 I1 > Azuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,4.alpha.,4a.beta.,7a.alpha.,8.alpha.,9a.alpha.)]- > Ambrosa-2,11(13)-dien-12-oic acid, 6.alpha.,8.beta.-dihydroxy-4-oxo-, 12,8-lactone $$$$ 85998 CML DOM 06261508302D 18 17 0 0 0 0 0 0 0 0999 V2000 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 7.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 8.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 6 0 0 0 3 4 1 0 0 0 0 3 10 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 1 0 0 0 5 13 1 1 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 M END > 85998 > September 2014 > DTP/NCI DIS export via PP > 18883-66-4 > Consistent with Molecular Formula > C8H15N3O7 > 265 > Streptozocin > Zanosar > STZ > Streptozoticin > 2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose > D-Glucose, 2-deoxy-2-(3-methyl-3-nitrosoureido)- > D-Glucopyranose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- > 2-Deoxy-2-(3-methyl-3-nitrosoureido)-.alpha.(and.beta.)-D-glucopyranose > U-9889 > U 9889 > NSC 85998 > STREPTOZOCIN > STREPTOZOTOCIN, PURE > D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- > Glucopyranose, 2-deoxy-2-(3-methyl-3-nitrosoureido)-, D- > Streptozotocin $$$$ 105808 CML DOM 06261508302D 14 15 0 0 0 0 0 0 0 0999 V2000 -8.3195 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7214 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 3 13 2 0 0 0 0 4 11 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > 105808 > September 2014 > DTP/NCI DIS export via PP > 14173-81-0 > Consistent with Molecular Formula > C9H5BrN2O2 > 253 > 5,8-Quinolinedione, 6-amino-7-bromo- $$$$ 119686 CML DOM 06261508302D 19 22 0 0 0 0 0 0 0 0999 V2000 -10.3563 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -2.5365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -6.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 119686 > September 2014 > DTP/NCI DIS export via PP > 21339-68-4 > Consistent with Molecular Formula > C17H13NS > 263 > Thiallipticine > THIAELLIPTICINE > Thiaellipticine > [1]Benzothieno[2,3-g]isoquinoline, 5,11-dimethyl- $$$$ 145150 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 1.6560 -0.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 -2.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -0.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8614 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -3.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 -4.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 -5.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9105 -4.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1932 1.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 145150 > September 2014 > DTP/NCI DIS export via PP > 70857-52-2 > Consistent with Molecular Formula > C15H16O4 > 260 > U 36699 > PENTALENOPYRAN-5-CARBOXYLIC ACID DERIV > Pentaleno[1,6a-c]pyran-5-carboxylic acid, 1,2,4,4a,6a,7-hexahydro-7,8-dimethyl-1-methylene-2-oxo- $$$$ 146268 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7443 2.1507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -0.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 4.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 0.9508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 1.0161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -2.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -4.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -4.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 3.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -1.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 M END > 146268 > September 2014 > DTP/NCI DIS export via PP > 27089-56-1 > Consistent with Molecular Formula > C8H11N3O5S > 261 > as-Triazine-3,5(2H,4H)-dione, 2-.beta.-D-ribofuranosyl-3-thio- $$$$ 146604 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0560 1.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -0.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 4.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 0.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 2.4294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 3.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -1.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -4.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -4.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 3.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -2.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 M END > 146604 > September 2014 > DTP/NCI DIS export via PP > 316-46-1 > Consistent with Molecular Formula > C9H11FN2O6 > 262 > FUR > 5-Fur > 5-FUR > 5-Fluorouridine > WLN: T6NVMVJ EF A-ET5OTJ B1Q CQ DQ > Uridine, 5-fluoro- > Uridine, 5-fluoro- $$$$ 175274 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.4139 0.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4139 -0.9898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -1.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -2.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0947 -1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0984 -2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6275 -1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6349 -4.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1639 -3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1676 -4.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 -3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2004 -1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -6.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -5.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 -8.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -7.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -2.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -4.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 M END > 175274 > September 2014 > DTP/NCI DIS export via PP > 844-63-3 > Consistent with Molecular Formula > C16H13N3O > 263 > 2H-Indol-2-one, 3-(2-hydrazono-2-phenylethylidene)-1,3-dihydro- $$$$ 176655 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -7.5932 6.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5932 3.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 6.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2115 4.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 3.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 3.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1750 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2115 -0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2115 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7115 -0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7115 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4615 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3188 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6179 5.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0198 5.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0198 4.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6179 4.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3188 3.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 -2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7115 4.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 22 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END > 176655 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H11NO3 > 265 > Benzoxazole, 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-, (Z)- $$$$ 191384 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 191384 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H19NO > 265 $$$$ 191389 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 191389 > September 2014 > DTP/NCI DIS export via PP > 19358-23-7 > Consistent with Molecular Formula > C17H17NO > 251 $$$$ 263500 CML DOM 06261508302D 15 15 0 0 0 0 0 0 0 0999 V2000 2.2500 2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 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 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 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 9.7500 2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0000 4.8481 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 M CHG 3 1 1 12 1 13 -1 M END > 263500 > September 2014 > DTP/NCI DIS export via PP > 1910-42-5 > Consistent with Molecular Formula > C12H14N2.2Cl > 257 > Paraquat > Gramixel > Gramoxone > Dextrone-X > Gramoxone W > Paraquat cl > Gramoxone S > Methyl viologen > Viologen, methyl- > Paraquat chloride > Paraquat dichloride > Gramoxone dichloride > Paraquat, dichloride > Methyl viologen (reduced) > Methyl viologen dichloride > 4,4'-Dimethyldipyridyl dichloride > 1,1-Dimethyl-4,4-dipyridilium dichloride > 1,1'-Dimethyl-4,4'-dipyridylium chloride > N,N'-Dimethyl-4,4'-dipyridylium dichloride > 1,1'-Dimethyl-4,4'-dipyridylium dichloride > 1,1'-Dimethyl-4,4'-bipyridynium dichloride > 1,1'-Dimethyl-4,4'-bipyridinium dichloride > N,N'-Dimethyl-4,4'-bipyridinium dichloride > N,N'-Dimethyl-4,4'-bipyridylium dichloride > 1,1'-DIMETHYL-4,4'-BIPYRIDINIUM, DICHLORIDE > Bipyridinium, 1,1'-dimethyl-4,4'-, dichloride > WLN: T6KJ A1 D- DT6KJ A1 &G 2 > 4,4'-Bipyridinium, 1,1'-dimethyl-, dichloride > 4,4'-Bipyridinium, 1,1'-dimethyl-, dichloride $$$$ 267213 CML DOM 06261508302D 17 17 0 0 0 0 0 0 0 0999 V2000 6.4087 7.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 12.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 13.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 11.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 14.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 12.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 13.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 15.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 16.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 9.9388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4992 9.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 9.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 8.4388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 8.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9674 8.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1164 9.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 6.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 267213 > September 2014 > DTP/NCI DIS export via PP > 75968-21-7 > Consistent with Molecular Formula > C9H10N2O5S > 258 > Acetic acid, [[(4-methoxyphenyl)sulfonyl]hydrazono]- $$$$ 278619 CML DOM 06261508302D 17 15 0 0 0 0 0 0 0 0999 V2000 -1.6937 3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 5.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 6.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 7.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 7.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 5.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 8.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 10.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 10.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 8.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 7.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 8.1719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 M END > 278619 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H17N3O4.ClH > 256 > PRUMYCIN > Prumycin > Prumycin HCl > L-Arabinose, 2-amino-4-[(2-amino-1-oxopropyl)amino]-2,4-dideoxy-, monohydrochloride $$$$ 283162 CML DOM 06261508302D 18 18 0 0 0 0 0 0 0 0999 V2000 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 M END > 283162 > September 2014 > DTP/NCI DIS export via PP > 64124-21-6 > Consistent with Molecular Formula > C9H18N6O3 > 258 > TRIMETHYL TMM > Trimethyl TMM > Methanol, [1,3,5-triazine-2,4,6-triyltris(methylimino)]tris- $$$$ 286193 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4422 4.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -3.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 1.3651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 -0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -3.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 4.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -5.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -1.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 5.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 17 2 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 M END > 286193 > September 2014 > DTP/NCI DIS export via PP > 60084-10-8 > Consistent with Molecular Formula > C9H12N2O5S > 260 > Tiazofurin > TIAZOFURIN > 2-.beta.-D-Ribofuranosyl-4-thiazolecarboxamide > 2-.beta.-D-Ribofuranosylthiazole-4-carboxamide > 4-Thiazolecarboxamide, 2-.beta.-D-ribofuranosyl- $$$$ 307454 CML DOM 06261508302D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 2.9731 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8995 4.2721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 8.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 9.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 10.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 12.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 10.7673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 6.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 10.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 6 -1 7 1 M END > 307454 > September 2014 > DTP/NCI DIS export via PP > 70015-86-0 > Consistent with Molecular Formula > C9H11ClN4O3 > 259 > Urea, N-(2-chloroethyl)-N-nitroso-N'-(3-pyridinylmethyl)-, N-oxide $$$$ 310618 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -9.2091 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7432 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8746 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2385 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 -2.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1316 2.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 -1.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 -3.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4619 -3.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3935 2.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3745 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 1 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 310618 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H18O3 > 246 > Manicol > NICOLINE > Nicoline > 1-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-4-methyl-7-(1-methylethenyl)- $$$$ 320846 CML DOM 06261508302D 19 22 0 0 0 0 0 0 0 0999 V2000 2.0490 4.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2819 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7737 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6554 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0453 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 6.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 320846 > September 2014 > DTP/NCI DIS export via PP > 67199-66-0 > Consistent with Molecular Formula > C15H11N3O > 249 > BAY-H 2049 > Batracyclin > Daniquidone > Isoindolo[1,2-b]quinazolin-12(10H)-one, 8-amino- $$$$ 336628 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4457 -8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -9.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -10.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -9.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -7.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 -8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 -9.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7504 -8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7504 -9.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 -7.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 -5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3485 -5.1087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7504 -5.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 -5.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 336628 > September 2014 > DTP/NCI DIS export via PP > 97534-21-9 > Consistent with Molecular Formula > C11H9N3O3S > 263 > MERBARONE > Merbarone > 5-Pyrimidinecarboxamide, hexahydro-4,6-dioxo-N-phenyl-2-thioxo- $$$$ 382007 CML DOM 06261508302D 16 15 0 0 0 0 0 0 0 0999 V2000 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 6.1471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > 382007 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H14ClNO.ClH > 260 > 2-Propen-1-one, 1-(2-chlorophenyl)-2-[(dimethylamino) methyl]-, hydrochloride $$$$ 400978 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.5205 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -6.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2967 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3326 -1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -2.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -5.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -4.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 8 2 1 1 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 M END > 400978 > September 2014 > DTP/NCI DIS export via PP > 1146-04-9 > Consistent with Molecular Formula > C15H20O3 > 248 > DR-15977 > ILLUDIN M > Illudin M > Illudine M > Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S-trans)- > Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl-,(3'S,6'R)- > Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3'.beta.,6'.alpha.-dihydroxy- 2',2',4',6'-tetramethyl- $$$$ 405158 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7500 -6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 M END > 405158 > September 2014 > DTP/NCI DIS export via PP > 958-11-2 > Consistent with Molecular Formula > C14H9ClN2O > 257 > 2,5-Cyclohexadiene-.delta.1,.alpha.-acetonitrile, .alpha.-(p-chlorophenyl)-4-oxo-, oxime $$$$ 634471 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 634471 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H10Cl2N2O3 > 265 $$$$ 634650 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -12.4100 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7091 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7091 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4100 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1110 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8119 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5129 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5129 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8119 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1110 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2139 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2139 -1.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -3.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 634650 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H12O3 > 252 $$$$ 637729 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 637729 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H10N2O2 > 250 > Naphthalene-1,2-dione, 1,2-dihydro-4-[(3-pyridinyl)amino]- $$$$ 643028 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 11.3163 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 3 0 0 0 0 18 19 3 0 0 0 0 M END > 643028 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H10N2O > 246 > .para.-Phenoxybenzylidene-malononitrile $$$$ 643031 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 11.3163 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 3 0 0 0 0 18 19 3 0 0 0 0 M END > 643031 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H10N2O > 246 > .meta.-Phenoxybenzylidene-malononitrile $$$$ 659501 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 -10.5044 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2054 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5044 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -4.9635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 M END > 659501 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H10N2O2S > 258 > Naphtho[2,3-d]thiazole-4,9-dione, 3-methyl-2-(methylimino)- $$$$ 663996 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 5.7221 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 3.7582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 5.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 663996 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H18N2O2 > 246 $$$$ 667235 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -10.1178 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 667235 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H12O5 > 248 $$$$ 667251 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 4.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 3.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -2.9730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 3 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 667251 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H16N2 > 248 > 2-Propenenitrile, 3-[3-(dimethylamino)phenyl]-2-phenyl- $$$$ 676561 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4974 2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 3.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 4.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 4.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 3.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 3.3549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 4.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 2.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4973 2.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7457 3.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4973 2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7490 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2490 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 676561 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H13NO2S > 247 $$$$ 264880 CML DOM 06261508302D 18 18 0 0 0 0 0 0 0 0999 V2000 -5.9882 7.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 4.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 7.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 9.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 7.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 5.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 4.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 7.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 9.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 11.6421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 6.1961 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 M END > 264880 > September 2014 > DTP/NCI DIS export via PP > 62402-31-7 > Consistent with Molecular Formula > C8H14N4O5.ClH > 283 > DHAC > 5-ACH > H5AC HCl > DIHYDRO-5-AZACYTIDINE > 5,6-Dihydro-5-azacytidine hydrochloride > 1,3,5-Triazin-2(1H)-one, 4-amino-3,6-dihydro-1-.beta.-D-ribofuranosyl-, monohydrochloride $$$$ 269142 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 6.0423 2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 4.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 3.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 2.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 4.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7911 3.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7043 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 2.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3376 1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -1.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6545 -0.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6806 2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 6 0 0 0 1 10 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 6 0 0 0 4 14 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 1 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 1 0 0 0 14 7 1 1 0 0 0 15 8 1 6 0 0 0 9 16 1 0 0 0 0 9 21 1 1 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 6 0 0 0 18 19 1 0 0 0 0 M END > 269142 > September 2014 > DTP/NCI DIS export via PP > 2270-41-9 > Consistent with Molecular Formula > C15H22O5 > 282 > BL 5731 > Scirpene-3,4,15-triol > ANGUIDINE DERIV SCIRPENTRIOL > Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, (3.alpha.,4.beta.)- $$$$ 635441 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 635441 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H12N2O3 > 220 $$$$ 106296 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 3.6226 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 M END > 106296 > September 2014 > DTP/NCI DIS export via PP > 6756-41-8 > Consistent with Molecular Formula > C17H14N2O > 262 $$$$ 9706 CML DOM 06261508302D 15 18 0 0 0 0 0 0 0 0999 V2000 3.2502 -1.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -1.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -6.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 -1.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1963 -0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9463 -1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -2.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -2.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -4.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -7.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -7.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 3 11 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 13 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 M END > 9706 > September 2014 > DTP/NCI DIS export via PP > 51-18-3 > Consistent with Molecular Formula > C9H12N6 > 204 > Triethylenemelamine > Tretamine > TET > Triaziridinyl triazine > Melamine, triethylene- > Triethanomelamine > 2,4,6-Tris(1-aziridinyl)-s-triazine > Tretamin > Triamelin > Tem-Simes > Persistol > Trisaziridinyltriazine > Tris(ethyleneimino)triazine > 2,4,6-Tri(ethylenimino-s-trazine > 2,4,6-Tris(ethylenimino)-s-triazine > 2,4,6-Tri(ethyleneimino)-s-triazine > 2,4,6-Tris(ethyleneimino)-s-triazine > 2,4,6-Tri(ethylenimino-1,3,5-triazine > 2,4,6-Tri(ethyleneimino)-1,3,5-triazine > 2,4,6-Tris(1-aziridinyl)-1,3,5-triazine > 1,1',1''-s-Triazine-2,4,6-triyltrisaziridine > Aziridine, 1,1',1''-s-triazine-2,4,6-triyltris- > TAT > TEM > R-246 > R 246 > M-9500 > M 9500 > SK 1133 > SK #1133 > DRP 859025 > ENT 25,296 > TEM (cytostatic) > Persistol Ho 1/193 > Persistol Hoe 1/193 > NSC-9706 > WLN: T6N CN ENJ B- AT3NTJ& D- AT3NTJ& F- AT3NTJ > 1,3,5-Triazine, 2,4,6-tris(1-aziridinyl)- > s-Triazine, 2,4,6-tris(1-aziridinyl)- $$$$ 296961 CML DOM 06261508302D 12 11 0 0 0 0 0 0 0 0999 V2000 -5.4822 -7.2452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -7.2452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -5.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9823 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4823 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7322 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7322 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4822 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -8.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 296961 > September 2014 > DTP/NCI DIS export via PP > 20537-88-6 > Consistent with Molecular Formula > C5H15N2O3PS > 214 > Amifostine > Ethyol > Ethiofos > Aminopropylaminoethyl thiophosphate > 2-(3-Aminopropylamino)ethyl thiophosphate > S-(2-(3-Aminopropylamino)ethyl) phosphorothioate > S-[2-(3-Aminopropylamino)ethyl] phosphorothioate > S-[2-[(3-Aminopropyl)amino]ethyl] dihydrogen phosphorothioate > SAPEP > WR 2721C > WR 2721 > AU-95722 > Gammaphos > Ethanethiol, 2-[(3-aminopropyl)amino]-, dihydrogen phosphate (ester) > Ethanethiol, S-[(3-aminopropyl)amino]-, dihydrogen phosphate- (ester) > Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl]ester > Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl] ester $$$$ 326231 CML DOM 06261508302D 14 13 0 0 0 0 0 0 0 0999 V2000 -12.7889 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0389 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5389 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7889 0.2856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4898 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0879 1.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1908 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0389 1.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -0.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 1.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 -1.9644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2889 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 1 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 326231 > September 2014 > DTP/NCI DIS export via PP > 83730-53-4 > Consistent with Molecular Formula > C8H18N2O3S > 222 > BSO > BSO > L-Buthionine sulfoximine > Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)- $$$$ 1026 CML DOM 06261508302D 9 9 0 0 0 0 0 0 0 0999 V2000 -3.7370 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -4.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -4.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -3.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -2.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -4.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 1026 > September 2014 > DTP/NCI DIS export via PP > 52-52-8 > Consistent with Molecular Formula > C6H11NO2 > 129 > ACPC > X 201 > CB 1639 > WR 14997 > NSC 1026 > Cycloleucin > Cycloleucine > CYCLOLEUCINE > 1-AMINOCYCLOPENTANECARBOXYLIC ACID > 1-Aminocyclopentanecarboxylic acid > CYCLOPENTANECARBOXYLIC ACID, L-AMINO > 1-Aminocyclopentane-1-carboxylic acid > 1-Amino-1-cyclopentanecarboxylic acid > Cyclopentanecarboxylic acid, 1-amino-, L- > WLN: L5TJ AZ AVQ > Cyclopentanecarboxylic acid, 1-amino- > Cyclopentanecarboxylic acid, 1-amino- $$$$ 347466 CML DOM 06261508302D 5 3 0 0 0 0 0 0 0 0999 V2000 -0.1740 5.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 4.1987 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 1.0246 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.4730 3.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 3.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M CHG 1 3 1 M END > 347466 > September 2014 > DTP/NCI DIS export via PP > 10102-18-8 > Consistent with Molecular Formula > H2O3Se.2Na > 175 > Selendale > Disodium selenite > Disodium selenium trioxide > Selenious acid, disodium salt > Sodium selenium oxide (Na2SeO3) > WLN: NA2 SE-O3 > Selenious acid (H2SeO3), disodium salt > Selenious acid (H2SeO3), disodium salt > Sodium selenite $$$$ 15200 CML DOM 06261508302D 5 3 0 0 0 0 0 0 0 0999 V2000 -0.2744 1.0246 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 4.2722 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6494 5.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 4.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 2.9732 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M CHG 2 2 1 5 -1 M END > 15200 > September 2014 > DTP/NCI DIS export via PP > 13494-90-1 > Inconsistent with Molecular Formula - Could not find formula fragment for H3Ga in Ga.3HNO3 > Ga.3HNO3 > 259 > Gallium nitrate > Gallium trinitrate > GALLIUM(III) NITRATE > Gallium(III) nitrate (1:3) > WLN: GA N-O3*3 > Nitric acid, gallium salt > Nitric acid, gallium salt $$$$ 292147 CML DOM 06261508302D 19 22 0 0 0 0 0 0 0 0999 V2000 1.7610 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 -0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0270 3.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2188 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2188 1.3171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 -2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4688 -2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4688 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2188 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -2.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 M END > 292147 > September 2014 > DTP/NCI DIS export via PP > 62584-08-1 > Consistent with Molecular Formula > C15H10N2O2 > 250 > 12-Hydroxyindolo[2,1-b]quinazoline-6(12H)-one $$$$ 174280 CML DOM 06261508302D 7 5 0 0 0 0 0 0 0 0999 V2000 -5.1495 -2.2231 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 M CHG 1 1 1 M END > 174280 > September 2014 > DTP/NCI DIS export via PP > 156-54-7 > Consistent with Molecular Formula > C4H8O2.Na > 111 > Butyrate sodium > Sodium butyrate > Sodium butanoate > Sodium n-butyrate > Butanoic acid, sodium salt > Butyric acid, sodium salt $$$$ 163501 CML DOM 06261508302D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3977 3.6510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 1.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 1.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 5.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 2.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 4.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 4.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 5.9865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 4.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 5.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 6 4 1 1 0 0 0 8 5 1 6 0 0 0 8 6 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 163501 > September 2014 > DTP/NCI DIS export via PP > 42228-92-2 > Consistent with Molecular Formula > C5H7ClN2O3 > 179 > ACIA > ACIVICIN > ACIVICIN > Acivicin > Antibiotic AT 125 > 5-Isoxazoleacetic acid, .alpha.-amino-3-chloro-4,5-dihydro-, [S-(R*,R*)]- $$$$ 128734 CML DOM 06261508302D 17 20 0 0 0 0 0 0 0 0999 V2000 -10.3418 -2.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -0.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -2.7026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -4.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -4.2297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -3.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0427 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3418 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7437 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7437 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0427 -2.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 128734 > September 2014 > DTP/NCI DIS export via PP > 18091-77-5 > Consistent with Molecular Formula > C12H7N5 > 221 > Pyrido[4',3':4,5]imidazo[1,2-c][1,2,3]benzotriazine $$$$ 63446 CML DOM 06261508302D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8340 -5.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -7.6699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -2.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -4.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -6.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -5.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -5.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -7.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -8.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 -3.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -3.3901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -2.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 M END > 63446 > September 2014 > DTP/NCI DIS export via PP > 82499-04-5 > Consistent with Molecular Formula > C6H7N5O2S > 213 > 1H-Purin-2-amime, 6-(methylsulfonyl)- $$$$ 284356 CML DOM 06261508302D 20 24 0 0 0 0 0 0 0 0999 V2000 -4.1175 -1.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 0.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 0.3858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 5 2 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 284356 > September 2014 > DTP/NCI DIS export via PP > 10403-51-7 > Consistent with Molecular Formula > C14H12N2O4 > 272 > Mitindomide > Benzenebismaleimide adduct > 4,8-Ethenopyrrolo[3',4':3,4]cyclobut[1,2-f]isoindole-1,3,5,7(2H,6H)tetrone, octahydro- > 4,8-Ethenopyrrolo[3',4':3,4]cyclobut[1,2-f]isoindole-1,3,5,7(2H,6H)-tetrone,3a,3b,4,4a,7a,8,8a,8b-octahydro- > Tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylic[3,4:7,8]diimide $$$$ 308847 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 7.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 7.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 6.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7778 9.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > 308847 > September 2014 > DTP/NCI DIS export via PP > 69408-81-7 > Consistent with Molecular Formula > C16H17N3O2 > 283 > AMONAFIDE > Amonafide > Nafidimide > Benzisoquinolinedione > 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(dimethylamino)ethyl]- $$$$ 404241 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0248 -5.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 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 18 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 M END > 404241 > September 2014 > DTP/NCI DIS export via PP > 5536-17-4 > Consistent with Molecular Formula > C10H13N5O4 > 267 > ARA-A > Ara-A > Vira-A > CI 673 > CI-673 > Vira ATM > Vidarabin > NSC-404241 > Vidarabine > NSC 404241 > VIRDARABINE > Araadenosine > Spongoadenosine > ARA-A NSC 247519 > Arabinosyladenine > Arabinosyl adenine > 9-Arabinosyladenine > Adenine arabinoside > Arabinoside adenine > 9-.beta.-Arabinoadenosine > .beta.-D-Arabinosyladenine > 9-.beta.-Arabinosyladenine > 9.beta.-D-Arabinofuranosyladenine > 9-.beta.-D-Arabinofuranosyladenine > Adenine-.beta.-D-arabinofuranoside > Adenine .beta.-d-arabinofuranoside > Adenine-9-.beta.-D-arabinofuranoside > Adenine, 9.beta.-D-arabinofuranosyl- > Adenine, 9-.beta.-D-arabinofuranosyl- > 6-Amino-9-.beta.-D-arabinofuranosylpurine > 9H-Purin-6-amine, 9.beta.-D-arabinofuranosyl- > 9-.beta.-D-Arabinofuranosyl-9H-purin-6-amine $$$$ 406021 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -9.2559 6.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9569 9.0337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9569 4.5337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9569 3.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 7.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 2.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 4.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9569 7.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6579 6.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6579 5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 6.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2559 5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 -1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 2.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 11 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 M END > 406021 > September 2014 > DTP/NCI DIS export via PP > 892-49-9 > Consistent with Molecular Formula > C10H12N4O4S > 284 > Ara-MP > ARA-6MP > NSC-406021 > NSC 406021 > 6MP-Arabinoside > Arabinosyl-6-mercaptopurine > Arabinofuranosyl-6-mercaptopurine > .beta.-D-Arabinosyl-6-mercaptopurine > 6-Thio-9-.beta.-arabinofuranosylpurine > 6-Thio-9-.beta.-D-arabinofuranosylpurine > .beta.-D-Arabinofuranosyl-6-mercaptopurine > 9H-purine-6-thiol, 9-.beta.-D-arabinofuranosyl- > 9-.beta.-D-Arabinofuranosyl-1,9-dihydro-6H-purine-6-thione > 6H-Purine-6-thione, 9-.beta.-D-arabinofuranosyl-1,9-dihydro- > 9H-Purine-6-thiol, 9-.beta.-D-arabinofuranosyl- $$$$ 408120 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 15 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 M END > 408120 > September 2014 > DTP/NCI DIS export via PP > 518-82-1 > Consistent with Molecular Formula > C15H10O5 > 270 > EMODIN > Emodol > Emodin > C.I. 75440 > Schuttgelb > Rheum emodin > Frangula emodin > Persian Berry Lake > C.I. Natural Yellow 14 > 4,5,7-Trihydroxy-2-methylanthraquinone > 3-Methyl-1,6,8-trihydroxyanthraquinone > 1,3,8-Trihydroxy-6-methylanthraquinone > 1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone > 9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl- > Anthraquinone, 1,3,8-trihydroxy-6-methyl- $$$$ 605756 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 M END > 605756 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H11N3.8/5ClH > 268 $$$$ 621889 CML DOM 06261508302D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.4312 1.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 -1.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -1.0266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1959 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -2.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 2.9877 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M CHG 2 8 1 12 -1 M END > 621889 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H18NO.I > 283 > Cyclopentanemethanaminium, N,N,N-trimethyl-2-oxo-, iodide $$$$ 622627 CML DOM 06261508302D 18 18 0 0 0 0 0 0 0 0999 V2000 -4.1623 -6.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 -7.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -8.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -7.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -6.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -5.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -5.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 -6.2691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -4.0191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1623 -3.2691 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5642 -3.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -8.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0338 -7.7691 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2652 -10.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 -8.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 -7.2201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -9.2691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -9.8182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 4 9 1 10 -1 12 1 13 -1 M END > 622627 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H4ClF3N2O4 > 285 > 2-(chloromethyl)-1,3-dinitro-5-(trifluoromethyl)benzene $$$$ 622640 CML DOM 06261508302D 19 19 0 0 0 0 0 0 0 0999 V2000 -2.8633 -5.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 -6.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 -7.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -8.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -7.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -6.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -5.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -4.0191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1623 -3.2692 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5642 -3.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -8.5191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2652 -10.0191 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0339 -7.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 -8.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -9.2692 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 -10.0192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -7.7692 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -4.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 -6.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 4 8 1 9 -1 11 1 12 -1 M END > 622640 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C8H4F3N3O5 > 279 $$$$ 622684 CML DOM 06261508302D 17 16 0 0 0 0 0 0 0 0999 V2000 -12.4413 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 622684 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H14N2O2S.ClH > 275 $$$$ 625641 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 625641 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H13ClN2O2 > 277 $$$$ 627708 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.9461 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9461 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9461 -2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.4461 -2.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.1961 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 627708 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H11NO4S > 277 > Benzene, 1-[(4-methylphenyl)sulfonyl]-2-nitro- $$$$ 632233 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -10.8487 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4588 -4.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5772 -5.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0854 -5.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4753 -4.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3570 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4753 -1.7856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0487 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0487 -3.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 -4.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -5.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 -6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -3.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -5.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 632233 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15NO2S > 285 $$$$ 635404 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 0.6495 6.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 6.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 5.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 4.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 4.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 5.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 4.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 2.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 2.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 5.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 7.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 9.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 6.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 5.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0674 6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 7.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 8.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 9.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 635404 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H11N3O3 > 281 $$$$ 636817 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -9.1859 6.4703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.3586 5.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3586 4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6576 3.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9567 4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9567 5.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6576 6.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1858 3.0998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7235 3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 4.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7235 6.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7882 7.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7882 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3362 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 636817 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H17NOS > 283 $$$$ 637731 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -8.7182 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 637731 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H15NO2 > 277 > Naphthalene-1,2-dione, 1,2-dihydro- 4-[(2-phenylethyl)amino]- $$$$ 639754 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.0980 -0.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2480 -1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5821 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 1.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 -0.3416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 1.4692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8090 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 639754 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16N4O2 > 284 > Carbamic acid, N-[6-[(1H-pyrrol-1-yl)methyl]- 1-benzimidazol-2-yl]-, ethyl ester $$$$ 640624 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -11.6563 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1694 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1336 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -3.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -1.6960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -4.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.9096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -5.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -1.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 640624 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16N4S > 272 $$$$ 643174 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 4.4577 -11.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -11.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -9.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -8.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -9.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -11.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -13.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -14.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0558 -11.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0558 -13.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -8.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -7.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -6.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -6.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 -6.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 -3.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -3.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 643174 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16O3 > 280 > 2-(3,4-Dimethoxybenzylidene)-1-indanone $$$$ 643186 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 3 0 0 0 0 M END > 643186 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H13NO > 283 > 2-Naphthylidene benzoylacetonitrile $$$$ 643910 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 -7.5104 3.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5104 1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1085 1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1085 -1.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1085 -2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4075 -3.2799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 -3.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5104 -2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5104 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 -3.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1085 3.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 4.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 2 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 643910 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16N2O2S > 276 $$$$ 654705 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 654705 > September 2014 > DTP/NCI DIS export via PP > 140674-76-6 > Consistent with Molecular Formula > C15H15NO4 > 273 > AG 957 > AG-957 > Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester $$$$ 655255 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 18 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 655255 > September 2014 > DTP/NCI DIS export via PP > 150258-65-4 > Consistent with Molecular Formula > C15H14O5 > 274 $$$$ 658144 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 658144 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H14N2O4 > 274 > 2-(1-Piperazino)naphthazarin $$$$ 687667 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -14.3202 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3202 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0212 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7221 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7221 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0212 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5494 0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4362 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5494 3.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 -1.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1517 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1205 0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 0.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > 687667 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18O2 > 278 $$$$ 693632 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 0.7400 4.5016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 2.2545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 5.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 3.0131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 2.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 0.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5376 3.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9092 2.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9105 3.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1576 4.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 4.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4105 3.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1576 4.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4047 6.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9047 6.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 693632 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H11N5S > 269 > 2-(2-(1-(pyrimidin-4-yl)ethylidene)hydrazinyl)benzo[d]thiazole $$$$ 697923 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -8.1879 -4.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 -2.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -7.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 -4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4998 -2.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8701 -2.2418 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.0269 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.0836 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 14 2 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 697923 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9NO5S > 267 > 2-Nitro-5-p-toluenesulfonylfuran $$$$ 12825 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 -6.2207 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 12825 > September 2014 > DTP/NCI DIS export via PP > 6639-96-9 > Consistent with Molecular Formula > C15H10BrNO > 300 $$$$ 31702 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -5.9461 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 31702 > September 2014 > DTP/NCI DIS export via PP > 6364-25-6 > Consistent with Molecular Formula > C18H13N3O > 287 > 2(10H)-Phenazinone, 8-amino-10-phenyl- > 2(10H)-Phenazinone, 8-amino-10-phenyl- $$$$ 36826 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -5.4707 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -3.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -5.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -0.8331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -7.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5117 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 -0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 -2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 7 17 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 M END > 36826 > September 2014 > DTP/NCI DIS export via PP > 5069-77-2 > Consistent with Molecular Formula > C12H10ClN5S > 292 > Purine, 2-amino-6-(o-chlorobenzylthio)- > Purine, 2-amino-6-[(o-chlorobenzyl)thio]- $$$$ 39202 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -6.3658 0.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 5.0258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2629 2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5619 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5619 5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2629 5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9638 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 -1.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 5.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 39202 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H32N2O > 292 > Cyclohexanone, 2,6-bis(piperidinomethyl)- $$$$ 41809 CML DOM 06261508302D 11 8 0 0 0 0 0 0 0 0999 V2000 -0.2746 -1.0246 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -2.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -3.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -5.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 -5.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -3.7232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 -6.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 -7.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -7.9450 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M CHG 1 11 1 M END > 41809 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Sb(a1) connected atoms =[ ] > C4H6O4S.2Li.Sb > 286 $$$$ 45575 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.3836 0.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 3.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5791 0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 -1.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 -3.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 -3.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -5.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -2.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 -6.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -3.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 9 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 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 23 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 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 M END > 45575 > September 2014 > DTP/NCI DIS export via PP > 2653-64-7 > Consistent with Molecular Formula > C20H14N2O > 298 > Red 2R > Oil Red B > C.I. 12170 > Oil Red 2R > Grasal Red > Oil Red IIR > Oil Dark Red > Sudan Red 2R > Fat Bordeaux > Autol Red RLP > Bordeaux P51N > Bordeaux P51R > Fat Bordeaux R > Pigment Red 40 > Pigment Red RLP > Waxoline Red BN > Pigment Bordeaux > Lutetia Bordeaux B > Pigment Bordeaux N > Somalia Bordeaux R > C.I. Pigment Red 40 > Organol Mahogany TJ > 1-(1-Naphthylazo)-2-naphthol > Dainichi Naphthylamine Bordeaux 5B > 2-Naphthalenol, 1-(1-naphthalenylazo)- > C.I. Solvent Red 4 > Oil Red $$$$ 63701 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 2.5264 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -1.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 -3.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4244 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8061 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 -6.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 2.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2327 -3.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -5.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -0.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 4.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 20 21 3 0 0 0 0 M END > 63701 > September 2014 > DTP/NCI DIS export via PP > 606-58-6 > Consistent with Molecular Formula > C12H13N5O4 > 291 > B181008 > Vengicide > Unamycin B > TOYOCAMYCIN > TOYOCAMYCIN > Toyocamycin > Antibiotic 1037 > Antibiotic E 212 > 7-Deaza-7-cyanoadenosine > 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-.beta.-D-ribofuranosyl- > 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-.beta.-D-ribofuranosyl- $$$$ 79456 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 6.1202 8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 7.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > 79456 > September 2014 > DTP/NCI DIS export via PP > 33581-08-7 > Consistent with Molecular Formula > C15H14N2O4 > 286 > 3-Nitro-2',4'-salicyloxylidide > 2',4'-Dimethyl-3-nitrosalicylanilide > Benzamide, N-(2,4-dimethylphenyl)-2-hydroxy-3-nitro- $$$$ 95848 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 -6.4807 -1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -6.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -2.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -3.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -4.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0788 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3778 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3778 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0787 -4.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -5.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -5.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 -3.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 95848 > September 2014 > DTP/NCI DIS export via PP > 1603-46-9 > Consistent with Molecular Formula > C17H16O5 > 300 $$$$ 119875 CML DOM 06261508302D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0308 -1.0897 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 1.0897 1.0308 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.0308 1.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -1.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M CHG 3 1 -1 2 2 3 -1 M END > 119875 > September 2014 > DTP/NCI DIS export via PP > 15663-27-1 > No Comparision - Unparameterized Atom - Cl(a1) connected atoms =[ Pt ] > Cl2H6N2Pt > 300 > Cisplatin > Plantinol AQ > Cis-DDP > CDDP > cis-Diaminedichloroplatinum > Platinol > cis Pt II > Platiblastin > DDP > CACP > DDPt > CPDD > CISPLATIN > CISPLATIN > NCI-C55776 > WLN: Z&2 PT-G2 > Platinum, diamminedichloro-, (SP-4-2)- > Platinum, diamminedichloro-, cis- $$$$ 168221 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 4.6471 -7.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.4892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -9.7392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -7.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 168221 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H14N2O2S > 286 > 5H-Pyrido[3,4-b][1,4]benzothiazine-5-ethanol, acetate (ester) $$$$ 175296 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8481 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > 175296 > September 2014 > DTP/NCI DIS export via PP > 25528-10-3 > Consistent with Molecular Formula > C16H14O5 > 286 $$$$ 224117 CML DOM 06261508302D 26 26 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1423 2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 224117 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H21N3O4 > 295 > Uracil, 5-[2-[1-(hydroxymethyl)-3-methylbutyl]amino]- carbonyl]ethenyl]6-methyl- $$$$ 233872 CML DOM 06261508302D 24 24 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 233872 > September 2014 > DTP/NCI DIS export via PP > 61827-19-8 > Consistent with Molecular Formula > C12H17N3O4S > 299 $$$$ 267033 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 0.0163 6.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 4.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 6.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 6.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 7.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 7.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 4.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 3.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 5.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 6.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 5.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 8.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 3.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 3.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 7.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7313 8.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 6.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 18 4 1 6 0 0 0 5 6 1 0 0 0 0 8 5 1 6 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 14 9 1 0 0 0 0 9 17 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 16 10 1 6 0 0 0 11 12 1 0 0 0 0 13 11 1 6 0 0 0 11 19 1 1 0 0 0 13 14 1 0 0 0 0 14 20 1 1 0 0 0 15 16 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 267033 > September 2014 > DTP/NCI DIS export via PP > 4682-50-2 > Consistent with Molecular Formula > C17H24O4 > 292 > WG 696 > Trichodermin > Trichoderonin > Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4.beta.)- > Trichothec-9-en-4.beta.-ol, 12,13-epoxy-,, acetate $$$$ 292684 CML DOM 06261508302D 18 18 0 0 0 0 0 0 0 0999 V2000 -6.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 8.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 6.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 5.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 5.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 10.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 13.3654 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 5.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 12.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 12.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 292684 > September 2014 > DTP/NCI DIS export via PP > 66929-50-8 > Consistent with Molecular Formula > C11H20ClN3O2S > 294 > Urea, N-[2-[(2-chloroethyl)thio]ethyl]-N'-cyclohexyl-N-nitroso- $$$$ 349155 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 12.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 10.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 11.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > 349155 > September 2014 > DTP/NCI DIS export via PP > 19622-83-4 > Consistent with Molecular Formula > C14H13NO6 > 291 > MARGETINE > B844009K069 > LYCORICIDINE > DEOXYNARCICLASINE > Margetine lycoricidine $$$$ 407010 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 8 16 1 0 0 0 0 8 11 2 0 0 0 0 9 16 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 M END > 407010 > September 2014 > DTP/NCI DIS export via PP > 528-48-3 > Consistent with Molecular Formula > C15H10O6 > 286 > Viset > Fietin > Fustet > Fustel > Fisetin > FISETIN > Cotinin > Fisetholz > C.I. 75620 > Superfustel > Zante Fustic > Young Fustic > Superfustel K > Junger Fustik > Ventin Sumach > 5-Desoxyquercetin > C.I. Natural Brown 1 > Ungarisches Gelbholz > Bois bleu de Honqrie > Young Fustic Crystals > 3,3',4',7-Tetrahydroxyflavone > 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy- > Flavone, 3,3',4',7-tetrahydroxy- $$$$ 407335 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0245 6.2745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 7.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 8.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 6.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 5.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 6.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9191 7.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4109 7.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 9.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 9.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 10.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 407335 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H13FN2O6 > 288 $$$$ 610744 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 6.5838 6.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7973 4.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9541 5.7844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 6.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 8.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5522 8.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 8.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8513 6.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5522 5.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1503 8.7844 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 5.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 6.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 6.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 5.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 4.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 5.9069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9971 7.2773 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2687 4.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > 610744 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H10ClN3O2 > 300 > Imidazole, 1-(4-chlorophenyl)-4-(4-nitrophenyl)- $$$$ 611750 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 8.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 6.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.9731 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 611750 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H17BrO3 > 289 $$$$ 622616 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -12.4413 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 622616 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16O6 > 292 $$$$ 625487 CML DOM 06261508302D 20 23 0 0 0 0 0 0 0 0999 V2000 -7.9040 -5.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 -4.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 -4.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -5.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 -6.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 -6.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -8.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -7.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -6.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -5.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -6.9569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -8.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -3.5140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -4.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -4.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -5.1197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 M END > 625487 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H10F2N2S > 288 > THIAZOLOBENZIMIDAZOLE > 1H,3H-Thiazolo[3,4-a]benzimidazole, 1-(2,6-difluorophenyl)- $$$$ 629301 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 1.9795 5.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 4.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 3.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 3.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 7.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 7.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 5.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 6.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 4.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 5.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 3.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2676 4.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8381 7.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6915 3.9296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 2.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 0.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 3 0 0 0 0 17 23 3 0 0 0 0 18 22 3 0 0 0 0 19 21 3 0 0 0 0 M END > 629301 > September 2014 > DTP/NCI DIS export via PP > 123958-41-8 > Consistent with Molecular Formula > C18H8N4O > 296 > Tetracyanoethylene-Cyclohepta[cd]benzofuran Diels Alder Adduct $$$$ 630374 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 630374 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H13N3O3 > 295 $$$$ 631583 CML DOM 06261508302D 24 27 0 0 0 0 0 0 0 0999 V2000 2.9180 4.9786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 4.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 2.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 4.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 4.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 4.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 2.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 4.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 6.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 6.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 8.7286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4132 7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5914 5.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6272 3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1044 3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6174 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6532 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7122 7.9786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 24 3 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 631583 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H13N3O > 299 $$$$ 634863 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6493 -0.9899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 1.2889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 0.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -2.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 2.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 2.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 -0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -2.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 17 2 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 634863 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H12O6S2 > 292 $$$$ 636126 CML DOM 06261508302D 22 23 0 0 0 0 0 0 0 0999 V2000 -13.7404 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > 636126 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H17NO3 > 295 $$$$ 636132 CML DOM 06261508302D 22 23 0 0 0 0 0 0 0 0999 V2000 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 20 21 3 0 0 0 0 M END > 636132 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16N2O2 > 292 $$$$ 636786 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.9300 -1.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 -3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -4.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -4.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -5.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -5.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 -4.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 2.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 3.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -0.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 3.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 -0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 636786 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H14O3 > 290 $$$$ 643175 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > 643175 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18O3 > 294 > 2-(3,4-Dimethoxy benzylidene)-1-tetralone $$$$ 82025 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -0.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.0664 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5711 -3.6495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 4 14 1 15 -1 21 1 22 -1 M END > 82025 > September 2014 > DTP/NCI DIS export via PP > 73454-90-7 > Consistent with Molecular Formula > C14H11N3O6 > 317 > 2',3-Dinitro-p-salicylotoluidide > Benzamide, 2-hydroxy-N-(4-methyl-2-nitrophenyl)-3-nitro- $$$$ 92510 CML DOM 06261508302D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 92510 > September 2014 > DTP/NCI DIS export via PP > 14077-73-7 > Consistent with Molecular Formula > C13H19Cl3N2 > 310 $$$$ 78365 CML DOM 06261508302D 22 23 0 0 0 0 0 0 0 0999 V2000 -12.4413 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 M END > 78365 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H20ClN3O > 318 > Guanidine, 1-(p-butoxyphenyl)-3-(p-chlorophenyl)- $$$$ 79451 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.7182 -11.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1202 -11.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 4 14 1 15 -1 21 1 22 -1 M END > 79451 > September 2014 > DTP/NCI DIS export via PP > 63981-15-7 > Consistent with Molecular Formula > C14H11N3O6 > 317 > 2'-Salicylotoluidide, 3,5'-dinitro- > 2-Hydroxy-N-(2-methyl-5-nitrophenyl)-3-nitrobenzamide > Benzamide, 2-hydroxy-N-(2-methyl-5-nitrophenyl)-3-nitro- $$$$ 643774 CML DOM 06261508302D 21 21 0 0 0 0 0 0 0 0999 V2000 5.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8995 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8995 -1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1495 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 643774 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H26N2O2 > 290 $$$$ 650573 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 6.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 8.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 650573 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H12N2O2 > 288 > Naphth[2,3-d]oxazol-9-one, 2-methyl-4-(phenylimino)- $$$$ 104801 CML DOM 06261508302D 18 17 0 0 0 0 0 0 0 0999 V2000 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -6.7500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 1 7 1 M END > 104801 > September 2014 > DTP/NCI DIS export via PP > 2126-70-7 > Consistent with Molecular Formula > C11H9BrO4.Na > 308 > Cytembena > Acrylic acid, 3-p-anisoyl-3-bromo-, sodium salt > 2-Butenoic acid, 3-bromo-4-(4-methoxyphenyl)-4-oxo-, sodium salt, (Z)- $$$$ 106995 CML DOM 06261508302D 23 25 0 0 0 0 0 0 0 0999 V2000 3.5221 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 8 1 0 0 0 0 2 11 2 0 0 0 0 2 6 1 0 0 0 0 3 22 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 106995 > September 2014 > DTP/NCI DIS export via PP > 26786-84-5 > Consistent with Molecular Formula > C15H10N2O6 > 314 > Lomofungin > U 24792 > U-24,792 > LOMOFUNGIN > Lomondomycin > Methyl 6-formyl-4,7,9-trihydroxy-1-phenazinecarboxylate > 1-Phenazinecarboxylic acid, 6-formyl-4,7,9-trihydroxy-, methyl ester $$$$ 128305 CML DOM 06261508302D 23 25 0 0 0 0 0 0 0 0999 V2000 -12.7159 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 128305 > September 2014 > DTP/NCI DIS export via PP > 4712-12-3 > Consistent with Molecular Formula > C17H14O6 > 314 > Kampferol-3,4'-dimethyl ether > 5,7-Dihydroxy-3',4'-dimethoxyflavone > 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy- > Flavone, 5,7-dihydroxy-3',4'-dimethoxy- $$$$ 147340 CML DOM 06261508302D 21 21 0 0 0 0 0 0 0 0999 V2000 3.3958 -4.3384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -4.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -4.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -5.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 -2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -6.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -7.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -7.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -9.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -9.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 -8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -6.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -4.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -3.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 -4.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -8.7933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 1 0 0 0 4 15 1 1 0 0 0 5 6 1 0 0 0 0 5 20 1 6 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 147340 > September 2014 > DTP/NCI DIS export via PP > 22862-75-5 > Consistent with Molecular Formula > C14H19NO4.ClH > 302 > ANISOMYCIN - HCL > Anisomycin hydrochloride > Anisomycin, hydrochloride > 3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, hydrochloride, cis-2,3,trans-3,4-(-)- $$$$ 666168 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 4.4608 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 -2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 -1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -2.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -3.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -5.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 -5.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -7.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -8.8283 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.5099 -8.0783 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5099 -3.5782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -5.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 19 -1 20 1 M END > 666168 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H10N6O > 290 $$$$ 680516 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.3235 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 680516 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18N4 > 290 $$$$ 25149 CML DOM 06261508302D 24 26 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 -4.1716 -6.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 13 1 1 6 0 0 0 7 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 1 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 25149 > September 2014 > DTP/NCI DIS export via PP > 514-10-3 > Consistent with Molecular Formula > C20H30O2 > 302 > Abietate > Sylvic acid > Abietic acid > l-Abietic acid > (-)-Abietic acid > 7,13-Abietadien-18-oic acid > 13-Isopropylpodocarpa-7,13-dien-15-oic acid > WLN: L B666 EU GUTJ A1 EY1&1 KVQ K1 > 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]- > Podocarpa-7,13-dien-15-oic acid, 13-isopropyl- $$$$ 34757 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 -4.7453 -5.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -8.9424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -3.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -5.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -4.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -6.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -7.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 -8.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5757 -9.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -6.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -7.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -9.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 -10.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -7.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 -10.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -4.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -10.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -8.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -9.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -3.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -3.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 34757 > September 2014 > DTP/NCI DIS export via PP > 475-91-2 > Consistent with Molecular Formula > C17H15NO5 > 313 > MELICOPIDINE > Melicopidine > 1,3-Dioxolo[4,5-b]acridin-10(5H)-one, 4,11-dimethoxy-5-methyl- > 1,3-Dioxolo[4,5-b]acridin-10(5H)-one, 4,11-dimethoxy-5-methyl- $$$$ 38721 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -5.9461 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 Cl 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 1 12 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 38721 > September 2014 > DTP/NCI DIS export via PP > 53-19-0 > Consistent with Molecular Formula > C14H10Cl4 > 320 > Mitotane > Lysodren > o,p'-DDD > 2,4'-Dichlorodiphenyldichloroethane > o,p'-Dichlorodiphenyldichloroethane > Chloditan > Mitotan > o,p'-TDE > 2,4'-DDD > (o,p)-DDD > 1,1-Dichloro-2,2-bis(2,4'-dichlorophenyl)ethane > 2-(o-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane > 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane > 2,2-Bis(2-chlorophenyl-4-chlorophenyl)-1,1-dichloroethane > Ethane, 2-(o-chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloro- > CB 313 > Chlodithan > Khlodithan > Chlodithane > NSC-38721 > NCI-C04933 > WLN: GYGYR BG&R DG > Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]- > Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)- $$$$ 59269 CML DOM 06261508302D 22 21 0 0 0 0 0 0 0 0999 V2000 23.5245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7745 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2745 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 59269 > September 2014 > DTP/NCI DIS export via PP > 53584-29-5 > Consistent with Molecular Formula > C19H40O3 > 317 > CHIMYL ALCOHOL > Chimyl alcohol $$$$ 65346 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 1.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 1.1775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 8 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 65346 > September 2014 > DTP/NCI DIS export via PP > 18417-89-5 > Consistent with Molecular Formula > C12H15N5O5 > 309 > B 90912 > SKI 27013 > Sangivamycin > SANGIVAMYCIN > SANGIVAMYCIN > SANGIVAMYCIN > Antibiotic B 14437 (base) > Antibiotic from Streptomyces > 7-Deazaadenosine-7-carboxamide > 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosyl- > 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosyl- $$$$ 68093 CML DOM 06261508302D 17 20 0 0 0 0 0 0 0 0999 V2000 -5.6563 -2.2500 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 -3.4635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -3.4635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9646 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9646 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2636 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2636 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5627 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5627 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 2 0 0 0 0 12 8 2 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 9 6 1 0 0 0 0 8 7 1 0 0 0 0 17 14 2 0 0 0 0 16 15 2 0 0 0 0 M END > 68093 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Zn(a1) connected atoms =[ O O S S ] > C10H8N2O2S2Zn > 318 $$$$ 640391 CML DOM 06261508302D 17 16 0 0 0 0 0 0 0 0999 V2000 -0.0465 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 2.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -0.3385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 0.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -3.4850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 1.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -1.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 1 0 0 0 17 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 1 0 0 0 14 5 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > 640391 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H22N2O.2ClH > 271 > Cyclopentanone, 2,5-bis[(dimethylamino)methyl]-, cis-, dihydrochloride $$$$ 634224 CML DOM 06261508302D 21 24 0 0 0 0 0 0 0 0999 V2000 -11.1478 1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6150 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0785 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0748 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6076 -0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1441 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6441 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1805 -0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 1.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3941 -1.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3940 -3.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7539 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4421 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 -0.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -3.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 634224 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H10N2O2 > 274 > 1-Indenone, 3-hydroxy-2-(2-quinoxalinyl)- $$$$ 60309 CML DOM 06261508302D 22 26 0 0 0 0 0 0 0 0999 V2000 -5.2524 -3.8985 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5024 -5.1975 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0024 -7.7956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2524 -9.0946 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8035 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -5.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7524 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5024 -7.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 -7.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7524 -9.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -9.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 2 0 0 0 0 2 12 1 0 0 0 0 3 20 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M CHG 4 1 -1 2 1 3 1 4 -1 M END > 60309 > September 2014 > DTP/NCI DIS export via PP > 26801-94-5 > Consistent with Molecular Formula > C18H10N2O2 > 286 > Acenaphtho[1,2-b]quinoxaline, 7,12-dioxide $$$$ 635140 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 2.7255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 635140 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H9ClN2O3S > 297 $$$$ 154020 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6186 -6.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 -3.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6315 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -5.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 -5.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0448 -6.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8548 -7.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2123 -9.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4831 -6.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 -8.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 22 1 0 0 0 0 M END > 154020 > September 2014 > DTP/NCI DIS export via PP > 35943-35-2 > Consistent with Molecular Formula > C13H16N6O4 > 320 > TCN > Triciribine > Tricyclic nucleoside > Pentaazacentopthylene > 1,4,5,6,8-Pentaazaacenaphthylene, 3-amino-1,5-dihydro-5-methyl-1-.beta.-D-ribofuranosyl > 1,4,5,6,8-Pentaazaacenaphthylene, 3-amino-1,5-dihydro-5-methyl-1-.beta.-D-ribofuranosyl- > 1,4,5,6,8-Pentaazaacennaphthylen-3-amine, 1,5-dihydro-5-methyl-1-.beta.-D-ribofuranosyl- $$$$ 168415 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0365 -6.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -6.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -10.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -8.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -12.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -5.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 7 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 168415 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H9F6NO > 309 > 5,6-Dimethyl-2-[(3,3,3-trifluoro-2-trifluoromethyl)propyl]benzoxazole > Benzoxazole, 5,6-dimethyl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]- $$$$ 175636 CML DOM 06261508302D 24 27 0 0 0 0 0 0 0 0999 V2000 -12.4413 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 4 24 2 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 M END > 175636 > September 2014 > DTP/NCI DIS export via PP > 34934-08-2 > Consistent with Molecular Formula > C18H13ClN2O > 309 > 4(1H)-Quinazolinone, 6-chloro-2,3-dihydro-2-(1-naphthalenyl)- $$$$ 202000 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -4.9614 -3.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 -12.9760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -4.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -6.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -11.4760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -6.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -7.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 -5.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 -4.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -6.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 -8.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6015 -9.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -9.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -10.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6015 -10.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 -11.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 -6.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 20 2 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > 202000 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H7Cl2NO3 > 308 $$$$ 208913 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 1.7080 6.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 8.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 9.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 9.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 5.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 7.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 5.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 7.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 4.6115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 4.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 5.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9082 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1704 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4080 2.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 3.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 3.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8837 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1702 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6701 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 208913 > September 2014 > DTP/NCI DIS export via PP > 33396-49-5 > Consistent with Molecular Formula > C17H28N2O3 > 308 > CC 9095 $$$$ 266535 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.8726 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 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 -8.1963 -5.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0780 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1963 -8.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 1 0 0 0 3 11 1 0 0 0 0 3 20 1 1 0 0 0 11 4 1 1 0 0 0 5 6 1 0 0 0 0 5 18 1 6 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 266535 > September 2014 > DTP/NCI DIS export via PP > 29477-83-6 > Consistent with Molecular Formula > C14H13NO7 > 307 > Narciclasine > Lycorcidinol > NARCICLASINE > Narciclasina > LYCORICIDINOL > Lycoricidinol > [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S-(2.alpha.,3.beta.,4.beta.,4a.beta.))- > [1,2]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]- > [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]- $$$$ 267461 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 267461 > September 2014 > DTP/NCI DIS export via PP > 52934-83-5 > Consistent with Molecular Formula > C16H14O6 > 302 > NANAOMYCIN > Nanaomycin > Nanomycin A > Nanaomycin A $$$$ 328477 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 2.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.0490 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 328477 > September 2014 > DTP/NCI DIS export via PP > 73544-88-4 > Consistent with Molecular Formula > C14H11ClN2O4 > 307 > 3'-Chloro-3-nitro-o-salicylotoluidide > Benzamide, N-(3-chloro-2-methylphenyl)-2-hydroxy-3-nitro- $$$$ 329279 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -13.2216 4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6114 2.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1068 5.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8078 4.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1197 2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2240 4.0217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8536 4.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8536 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6401 2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6401 3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 1.7866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 4.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 5.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 1.9434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 5.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 7.1111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4375 4.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 329279 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H7Cl2N3O2 > 308 $$$$ 330770 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 2.0490 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 330770 > September 2014 > DTP/NCI DIS export via PP > 82585-91-9 > Consistent with Molecular Formula > C16H17N5O2 > 311 > (5-AMINO-1,2-DIHYDRO-3-PHENYLPYRIDO[3,4-B]PYRAZIN-7-YL)CARBAMIC ACID, ETHYL ESTER > Carbamic acid, (5-amino-1,2-dihydro-3-phenylpyrido[3,4-b]pyrazin-7-yl)-, ethyl ester $$$$ 338259 CML DOM 06261508302D 21 24 0 0 0 0 0 0 0 0999 V2000 -10.3550 -1.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5289 -7.7058 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -8.9284 -0.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 -5.4823 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0796 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -1.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 -2.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -4.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5550 -1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0467 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -4.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9284 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8265 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -6.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3183 -3.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 -5.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3550 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > 338259 > September 2014 > DTP/NCI DIS export via PP > 2121-16-6 > Consistent with Molecular Formula > C16H12NO3.Cl > 302 > 264064 > LYCOBETAINE > UNGEREMINE CHLORIDE > Lycobetaine chloride $$$$ 352890 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8860 4.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 4.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 2.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 3.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -5.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -4.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 5.3305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -0.4573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 19 1 0 0 0 0 M END > 352890 > September 2014 > DTP/NCI DIS export via PP > 77691-03-3 > Consistent with Molecular Formula > C11H14N4O4.ClH > 303 > 9-DEAZAADENOSINE > 9-DEAZAADENOSINE > 9-Deazaadenosine > 5H-Pyrrolo[3,2-d]pyrimidine-4-amine, 7-.beta.-D- ribofuranosyl-, monohydrochloride $$$$ 616232 CML DOM 06261508302D 16 15 0 0 0 0 0 0 0 0999 V2000 3.5490 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -9.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 M END > 616232 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H12Br2O4 > 308 > Dibromodulcitol $$$$ 618332 CML DOM 06261508302D 14 15 0 0 0 0 0 0 0 0999 V2000 1.8243 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 M END > 618332 > September 2014 > DTP/NCI DIS export via PP > 13243-65-7 > Consistent with Molecular Formula > C10H4Br2O2 > 316 > 1,4-Naphthalenedione, 2,3-diphenyl- $$$$ 619165 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6687 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2953 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -2.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -3.8059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 -4.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 -3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 -5.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 -6.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 -7.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0045 -8.5924 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 -7.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -9.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 -9.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6026 -8.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9016 -7.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 619165 > September 2014 > DTP/NCI DIS export via PP > 83665-54-7 > Consistent with Molecular Formula > C19H28N2Si > 313 > 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro- 1-[3-(trimethylsilyl)-3-pentenyl]-, (E)- $$$$ 620277 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 2.8726 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 13.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 13 15 3 0 0 0 0 16 24 2 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 620277 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H17FN4 > 320 > 4-N,N-bis-2'-cyanoethylaminobenzylidene-4-fluoro aniline $$$$ 622732 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 7.7067 11.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 10.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 11.3155 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 9.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 8.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 9.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 10.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 8.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 6.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 6.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 6.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 5.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 4.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 3.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 622732 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13ClN4 > 309 $$$$ 625483 CML DOM 06261508302D 20 23 0 0 0 0 0 0 0 0999 V2000 -3.2029 -9.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -7.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -6.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -7.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -9.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -9.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 -9.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -8.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 -7.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -5.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -6.3251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -7.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 -3.6322 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -1.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -2.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -4.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -4.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -5.2379 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 625483 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H10ClFN2S > 305 > 1H,3H-Thiazolo[3,4-a]benzimidazole, 1-(2-chloro-6- fluorophenyl)- $$$$ 625590 CML DOM 06261508302D 24 27 0 0 0 0 0 0 0 0999 V2000 0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 2.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 625590 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H21NO > 315 $$$$ 629659 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -13.1682 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1682 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8692 -1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5702 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5702 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8692 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2711 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9721 -3.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 -4.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 -6.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9721 -6.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2711 -6.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -6.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -2.3609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -4.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 629659 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13N3OS > 307 > 3(2H)-Pyridazinone, 2-(2-benzothiazolyl)-6-phenyl $$$$ 631152 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.5672 1.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 1.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 0.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.4414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.2256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 2.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 3.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 3.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 0.4218 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9827 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2309 0.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -4.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -4.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -4.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 -2.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > 631152 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H9N7O2S > 303 $$$$ 631160 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 4.1639 7.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 7.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 5.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 6.4485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 7.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 9.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 10.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7493 9.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5405 8.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6195 7.0152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2566 5.5598 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0614 7.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 9.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 5.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 5.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 3.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 4.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 631160 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11N7O2S > 317 > Pyridine, 3-[4-methyl-5-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- 4H-1,2,4-triazol-3-yl]- $$$$ 633001 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -9.4216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 1.2255 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.8236 1.9755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.4216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.2745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 4 14 1 15 -1 19 1 20 -1 M END > 633001 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H8N2O6S > 308 > Benzene, 1,1'-sulfonylbis(2-nitro- $$$$ 637914 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0166 13.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 12.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 10.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 10.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 10.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 12.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 14.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 15.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 15.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 8.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 8.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 7.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 7.7572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 9.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 6.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 7.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2127 7.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2127 5.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 4.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 5.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 637914 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14N2O3S > 314 $$$$ 664327 CML DOM 06261508302D 20 20 0 0 0 0 0 0 0 0999 V2000 -6.9707 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 4.7745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 3.2745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 5.5245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 5.8726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 5.8726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 4.5736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 2.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 4.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 664327 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H15F6NO2 > 307 $$$$ 667467 CML DOM 06261508302D 21 24 0 0 0 0 0 0 0 0999 V2000 -4.2721 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -5.8995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 667467 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H12N2S2 > 308 > 1,4-Thiazino[3,2-c]quinoline-3-thione, 2-phenyl- $$$$ 680506 CML DOM 06261508302D 22 23 0 0 0 0 0 0 0 0999 V2000 -9.7032 -10.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2032 -10.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4468 -9.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1902 -8.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6902 -8.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4467 -9.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 -8.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -8.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -9.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -10.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 -10.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 -9.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9467 -9.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 -6.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -6.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -5.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -5.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -4.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -6.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -12.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7032 -10.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6902 -8.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 680506 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H23NO3 > 301 $$$$ 682864 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -10.7673 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -3.1005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 M END > 682864 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16ClN3 > 310 $$$$ 1027 CML DOM 06261508302D 9 8 0 0 0 0 0 0 0 0999 V2000 0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 1027 > September 2014 > DTP/NCI DIS export via PP > 1578-05-8 > Consistent with Molecular Formula > C5H7Br3O > 323 > 1,1,3-TRIBROMO-3-METHYL-2-BUTANONE > 1,1,3-Tribromo-3-methyl-2-butanone > 2-Butanone, 1,1,3-tribromo-3-methyl- $$$$ 4810 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -7.5445 10.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0080 9.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6263 8.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7336 9.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4346 8.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0327 8.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4346 7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0327 7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7336 6.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0080 7.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 8.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 3.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 3.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 2.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1539 1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 5.6049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 5.2931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0846 3.0636 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.5482 4.4902 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.0883 1.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7559 -0.7251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2268 -1.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 4 20 1 21 -1 23 1 24 -1 M END > 4810 > September 2014 > DTP/NCI DIS export via PP > 2058-71-1 > Consistent with Molecular Formula > C14H9N5O5 > 327 $$$$ 18891 CML DOM 06261508302D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.8726 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 18891 > September 2014 > DTP/NCI DIS export via PP > 5453-77-0 > Consistent with Molecular Formula > C21H22N2S > 334 $$$$ 36693 CML DOM 06261508302D 26 29 0 0 0 0 0 0 0 0999 V2000 -9.7721 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7721 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0711 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 6.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6631 6.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4372 1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0848 7.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5848 7.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 8.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 6 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 6 0 0 0 4 5 1 0 0 0 0 4 16 1 1 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 25 17 1 6 0 0 0 21 18 1 6 0 0 0 22 19 1 6 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > 36693 > September 2014 > DTP/NCI DIS export via PP > 465-92-9 > Consistent with Molecular Formula > C20H28O4 > 332 > MARRUBIN > Marrubin > Marrubiin > 2H-Naphtho[1,8-bc]furan-2-one, 6-[2-(3-furanyl)ethyl]decahydro-6-hydroxy-2a,5a,7-trimethyl-, [2aS-(2a.alpha.,5a.beta.,6.alpha.,7.alpha.,8a.alpha.,8b.alpha.)]- > 8.beta.H-Labda-13(16),14-dien-19-oic acid, 15,16-epoxy-6.beta.,9-dihydroxy-, .gamma.-lactone $$$$ 47147 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.2594 -6.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -7.3613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -4.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -4.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 -0.0886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -3.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -7.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -8.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -9.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -8.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -4.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 2.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 20 2 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 47147 > September 2014 > DTP/NCI DIS export via PP > 82-89-3 > Consistent with Molecular Formula > C20H25N3O > 323 > PRODIGIOSIN > Prodigiosin > Prodigiosine > 2,2'-bi-1H-Pyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- > 2,2'-Bi-1H-pyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- > 2,2'-Bipyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- > 2,2'-Bipyrrole, 4-methoxy-5-[(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]- $$$$ 65937 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 2.2231 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 65937 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H9Cl2NO3 > 322 $$$$ 80756 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -9.4683 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 80756 > September 2014 > DTP/NCI DIS export via PP > 2878-62-8 > Consistent with Molecular Formula > C20H19NO3 > 321 > 4-(2,4,5-Trimethoxystyryl)quinoline > WLN: T66 BNJ E1U1R BO1 DO1 EO1 > Quinoline, 4-(2,4,5-trimethoxystyryl)- $$$$ 93739 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 -7.4463 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0444 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3434 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3434 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0444 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6424 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6425 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 2 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 93739 > September 2014 > DTP/NCI DIS export via PP > 632-99-5 > Consistent with Molecular Formula > C20H19N3.ClH > 338 > Magenta > Cerise B > Fuchsine > Magenta I > 12418 Red > Magenta S > Magenta E > Magenta G > Fuchsine A > Fuchsine Y > Magenta DP > Fuchsine N > Rosaniline > Fuchsine G > Magenta PN > Fuchsine CS > Fuchsine HO > Fuchsine RTN > Rose aniline > Aizen Magenta > Basic Fuchsin > Fuchsin basic > Basic Magenta > Fuchsin, basic > Mitsui Magenta > Methyl fuchsin > Diamond Fuchsin > Basic violet 14 > Diamond Fuchsine > Diabasic Magenta > Magenta Powder N > Astra Fuchsine B > Fuchsine Crystals > Magenta superfine > Basic Magenta E-200 > Rosaniline chloride > Orient Basic Magenta > C.I. Basic Violet 14 > Calcozine Magenta XX > Calcozine Magenta RTN > Calcozine Fuchsine HO > Rosanilinium chloride > Magenta Large Crystals > Rosaniline hydrochloride > 4-Amino-m-tolyl-bis(4-aminophenyl)methane chloride > 2-Methyl-4,4'-[(4-imino-2,5-cyclohexadien-1-ylidene)methylene]dianiline hydrochloride > 2,4-Xylidine, .alpha.(sup4)-(p-aminophenyl)-.alpha.(sup4)-(4-imino-2,5-cyclohexadien-1-ylidene)-, monohydrochloride > WLN: L6Y DYJ AUYR DZ&R DZ C1& DUM &GH > Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-, monohydrochloride > C.I. Basic Violet 14, monohydrochloride > Basic Fuchsine $$$$ 106408 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.4913 -10.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -10.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -11.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -9.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -7.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -13.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -11.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -14.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -11.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -14.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -10.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 -13.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -8.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -7.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -8.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -15.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 -12.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -8.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 -8.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -5.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -5.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 -4.4075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -3.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 14 5 1 1 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 20 21 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 24 26 1 0 0 0 0 M END > 106408 > September 2014 > DTP/NCI DIS export via PP > 5544-25-2 > Consistent with Molecular Formula > C17H19N3O4 > 329 > AME > B 89006 > Anthramycin methyl ether > ANTHRAMYCIN METHYL ETHER > ANTHRAMYCIN METHYL ETHER > Anthramycin 11-methyl ether > Anthramycin, methyl ether, hydrate > 5H-Pyrrolo[2,1-c][1,4]benzodiazepine-2-acrylamide, 1,10,11.beta.,11a.beta.-tetrahydro-9-hydroxy-11-methoxy-5-oxo-, monohydrate > 2-Propenamide, 3-(5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-, [11R-(2(E),11.alpha.,11a.beta.)]- > 2-Propenamide, 3-(5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-, [11R-[2(E),11.alpha.,11a.beta.]]- > 1H-Pyrrolo[2,1-c][1,4]benzodiazepine-2-acrylamide, 5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-, (E)- > 1H-Pyrrolo[2,1-c][1,4]benzodiazepine-2-acrylamide, 5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-, (E)- > 1H-Pyrrolo[2,1-c][1,4]benzodiazepine-2-acrylamide, 5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-, (E)- > 1H-Pyrrolo[2,1-c][1,4]benzodiazepine-2-acrylamide, 5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-, (E)- $$$$ 118735 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -11.5881 -1.9946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8625 2.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3990 3.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4808 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -1.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5881 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8871 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2891 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2891 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8871 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8625 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9808 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5881 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 -4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -3.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0084 -5.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 -6.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -3.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -5.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5881 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9317 -1.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -2.5703 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4608 -1.1437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5301 -2.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 12 2 0 0 0 0 5 11 2 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 118735 > September 2014 > DTP/NCI DIS export via PP > 21231-30-1 > Consistent with Molecular Formula > C15H11ClN4O3 > 331 $$$$ 140911 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0736 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2697 3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2697 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8678 0.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1668 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4659 2.1764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 0.6764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -3.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -5.3236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 20 21 2 0 0 0 0 M END > 140911 > September 2014 > DTP/NCI DIS export via PP > 40939-76-2 > Consistent with Molecular Formula > C14H8N2O2S3 > 332 > Isothiocyanic acid, sulfonyldi-m-phenylene ester $$$$ 204985 CML DOM 06261508302D 26 30 0 0 0 0 0 0 0 0999 V2000 -2.1662 5.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 8.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 4.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 4.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 8.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 6.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 11.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 9.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 9.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 8.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 6.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 6.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 7.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 4.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 4.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0638 8.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 19 2 1 6 0 0 0 20 3 1 6 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 M END > 204985 > September 2014 > DTP/NCI DIS export via PP > 10048-13-2 > Consistent with Molecular Formula > C18H12O6 > 324 > NSC 201423 > Sterigmatocystin > STERIGMATOCYSTIN > 3a,12c-Dihydro-8-hydroxy-6-methoxy-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one > 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy- > WLN: T E6 C6 B655 DO KV PO RO SU&&&TTJ IQ MO1 > 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3aR-cis)- > 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy-, (3aR-cis)- > 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6-methoxy- $$$$ 224124 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1338 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8733 -1.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5433 0.3217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 18 23 1 0 0 0 0 M END > 224124 > September 2014 > DTP/NCI DIS export via PP > 57999-04-9 > Consistent with Molecular Formula > C14H12N2O8 > 336 $$$$ 235082 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -8.7452 6.7500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.0490 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 18 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 1 1 1 M END > 235082 > September 2014 > DTP/NCI DIS export via PP > 64894-81-1 > Consistent with Molecular Formula > C20H14N2O2.Na > 337 > Benzoic acid, 4-(9-acridinylamino)-, monosodium salt $$$$ 282752 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -5.3061 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8203 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 1.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 0.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 -0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 0.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -2.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 M END > 282752 > September 2014 > DTP/NCI DIS export via PP > 22551-45-7 > Consistent with Molecular Formula > C20H30O4 > 334 > EUNICIN > Eunicin $$$$ 293927 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 5.2418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8692 5.5537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1110 4.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9927 5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4845 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0946 3.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2129 2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7211 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 293927 > September 2014 > DTP/NCI DIS export via PP > 63520-86-5 > Consistent with Molecular Formula > C18H10O3S2 > 338 $$$$ 294577 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0844 -10.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 -10.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 294577 > September 2014 > DTP/NCI DIS export via PP > 21887-01-4 > Consistent with Molecular Formula > C20H28O4 > 332 > HORMINON $$$$ 294961 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 4.2764 -3.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 -3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 -5.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -5.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -11.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -12.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -7.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -6.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -9.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -11.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -9.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -9.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -10.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -7.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -11.7802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -10.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -8.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -9.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -13.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 M END > 294961 > September 2014 > DTP/NCI DIS export via PP > 70452-30-1 > Consistent with Molecular Formula > C16H10BrNO2 > 328 > 3-Phenacyliden-5-brom-2-indolinon > 5-Bromo-3-(2-oxo-2-phenylethylidene)- 1,3-dihydroindol-2-one > 2H-Indol-2-one, 5-bromo-1,3-dihydro-3-(2-oxo-2-phenylethylidene)- $$$$ 299187 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.3235 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 M END > 299187 > September 2014 > DTP/NCI DIS export via PP > 69895-67-6 > Consistent with Molecular Formula > C18H18N2O4 > 326 > NSC 299187 > 9,10-Anthracenedione, 1-hydroxy-4-[[2-[(2-hydroxyethyl)amino]ethyl]amino]- $$$$ 305782 CML DOM 06261508302D 23 25 0 0 0 0 0 0 0 0999 V2000 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 16 1 0 0 0 0 2 6 2 0 0 0 0 3 21 2 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 11 21 1 0 0 0 0 11 20 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 305782 > September 2014 > DTP/NCI DIS export via PP > 51123-99-0 > Consistent with Molecular Formula > C15H11F3N4S > 336 > 2,4-Quinazolinediamine, 6-[[3-(trifluoromethyl)phenyl]thio]- $$$$ 321803 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.7142 -6.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -7.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -4.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -6.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -3.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -6.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 -6.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -7.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -7.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 -9.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -8.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -7.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -9.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -8.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7289 -10.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 -10.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -11.1592 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7982 -12.2740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3273 -11.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 13 3 1 1 0 0 0 4 5 1 6 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 1 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 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 21 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > 321803 > September 2014 > DTP/NCI DIS export via PP > 14846-62-9 > Consistent with Molecular Formula > C19H23NO4 > 329 > 4-Nitroestrone 3-methyl ether > Estra-1,3,5[10]-trien-17-one, 3-methoxy-4-nitro- $$$$ 335142 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.9415 6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 5.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 7.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 4.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 5.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 4.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 3.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 7.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 5.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 8.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 6.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 8.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 7.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 11.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 11.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 7.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 9.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 8.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 10.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 9.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 4.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 12.5571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 10.9474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > 335142 > September 2014 > DTP/NCI DIS export via PP > 85619-28-9 > Consistent with Molecular Formula > C18H15N3O.ClH > 326 > 6H-Pyrido[4,3-b]carbazole-1-carboxamide, 5,11-dimethyl-, monohydrochloride $$$$ 337612 CML DOM 06261508302D 26 30 0 0 0 0 0 0 0 0999 V2000 1.3849 1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 3.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 5.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 6.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 5.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 6.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 4.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 8.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 6.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 5.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 9.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 5.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 9.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 8.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5656 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 337612 > September 2014 > DTP/NCI DIS export via PP > 81721-80-4 > Consistent with Molecular Formula > C23H15NO2 > 337 $$$$ 338720 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 2.3236 2.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 M END > 338720 > September 2014 > DTP/NCI DIS export via PP > 108030-77-9 > Consistent with Molecular Formula > C8H6Cl5NO2 > 325 > PENCLOMEDINE > Penclomedine > Pyridine, 3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)- $$$$ 339004 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3750 4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 4.7476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 3.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 6.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 8.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 6.0466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 8.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 9.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 11.2428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8750 8.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 9.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 4.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 4.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > 339004 > September 2014 > DTP/NCI DIS export via PP > 97919-22-7 > Consistent with Molecular Formula > C14H11ClN4O2S > 335 > CHLOROQUINOXALINE SULFONAMIDE > Chloroquinoxaline sulfonamide > Benzenesulfonamide, 4-amino-N-[5-chloro-2-quinoxalinyl]- $$$$ 349156 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4201 4.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 6.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8139 3.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6955 4.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2038 5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3057 3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 3.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4240 2.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 5.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 5.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 4.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 2.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 6.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5936 6.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 1.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 6.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0341 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7975 3.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 10 4 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 6 0 0 0 6 8 1 0 0 0 0 6 21 1 1 0 0 0 7 9 1 0 0 0 0 7 25 1 1 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 6 0 0 0 9 10 1 0 0 0 0 9 24 1 1 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 M END > 349156 > September 2014 > DTP/NCI DIS export via PP > 96203-70-2 > Consistent with Molecular Formula > C14H15NO8 > 325 > B844009K070 > PANCRATISTATIN > PANCRATISTATIN > Pancratistatin > [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, $$$$ 360861 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 4.0378 8.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 6.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 7.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 5.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 7.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 9.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 6.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6358 8.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0796 6.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 5.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 9.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 3.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 5.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9369 9.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8331 7.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 3.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 2.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3324 7.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 2.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0413 9.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5406 9.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 8 13 1 0 0 0 0 10 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 24 25 1 0 0 0 0 M END > 360861 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H32O3 > 332 > KAUROIC ACID, DERIV, METHYL-ESTER $$$$ 376791 CML DOM 06261508302D 26 27 0 0 0 0 0 0 0 0999 V2000 1.0365 5.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 4.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 6.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 7.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0023 7.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8411 8.5973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2830 8.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4650 9.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9258 6.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3354 6.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5124 4.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 4.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0525 5.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3541 7.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8208 6.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6982 5.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 376791 > September 2014 > DTP/NCI DIS export via PP > 25176-29-8 > Consistent with Molecular Formula > C16H26N4O4 > 338 > 2,4-Imidazolidinedione, 3,3'-(1,6-hexanediyl)bis[5,5-dimethyl- $$$$ 603108 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 1.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 2.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3995 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8995 -1.6740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.6740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 3.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 603108 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H15ClFN3O2 > 336 > Clanfenur (INN) $$$$ 621094 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5666 -8.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -11.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -10.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -9.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -9.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 -8.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -8.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -5.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 -6.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 -7.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -11.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -13.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -13.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -13.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -15.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -13.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -13.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -15.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -16.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -3.4363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 621094 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H12FN5O2 > 325 $$$$ 622608 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 -10.3300 -4.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7004 -4.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1733 -6.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1165 -4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6899 -4.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6899 -2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1165 -2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -3.2626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -3.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 -7.8860 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 622608 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H11N3OS2.BrH > 322 > 1,2,4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino]- N,N-dimethyl-, monohydrobromide $$$$ 622690 CML DOM 06261508302D 20 20 0 0 0 0 0 0 0 0999 V2000 4.2332 4.6235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 5.0870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 2.6599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 2.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 2.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 5.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 3.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4596 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5632 5.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 8.2187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 9.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 9.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4880 7.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 2 0 0 0 0 M END > 622690 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H13N3S2.ClHO4 > 340 $$$$ 623135 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.0765 -6.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -8.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -9.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -8.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -6.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -8.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -9.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -6.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 -7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 -8.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -9.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -5.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 -4.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -5.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -6.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -11.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -5.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -9.5967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -13.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -14.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -11.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 -14.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 24 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 M END > 623135 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H17FO2 > 332 $$$$ 623637 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -8.0687 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 623637 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16O5 > 324 > Benzoic acid, [(6-methyl-2-oxo-2H-benzopyran- 4-yl)methoxy]-, methyl ester $$$$ 624161 CML DOM 06261508302D 17 15 0 0 0 0 0 0 0 0999 V2000 -6.7698 -4.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -7.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 -7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 -5.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 -5.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 -4.7746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -3.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -6.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -9.2746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 -10.0246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -8.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 -11.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 -10.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -1.0246 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 3 2 1 6 0 0 0 3 4 2 0 0 0 0 3 11 1 1 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M CHG 1 17 1 M END > 624161 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C4H8O6S4.2Na > 326 $$$$ 646200 CML DOM 06261508302D 20 20 0 0 0 0 0 0 0 0999 V2000 2.1495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 6.8702 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 9.4683 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6495 10.7673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3995 9.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 4.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 6.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 646200 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H21NO4Se > 346 $$$$ 647613 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 -7.3580 4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3580 6.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 6.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 6.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 3.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 6.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 4.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 5.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 8.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 8.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 7.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 7.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 6.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 4.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 4.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 5.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 9.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 11.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 12.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 12.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 14.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 15.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 15.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 13.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 8.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 647613 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H18N2O3 > 358 $$$$ 651084 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 5.9462 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 3.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 4.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5639 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7207 2.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7774 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1477 3.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3613 4.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 651084 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H17N3O6 > 347 > 1H-Pyrrolo[1,2-a]benzimidazole-5,8-dione, 6-(acetylamino)- 2,3-dihydro-3-[methoxy(acetyloxy)]-7-methyl- $$$$ 668270 CML DOM 06261508302D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.9402 -9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -9.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -11.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -12.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -11.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -9.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -11.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -12.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -12.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -7.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -5.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -3.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 -3.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -5.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -4.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7312 -5.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 -6.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -6.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 668270 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H16O5 > 348 > 2H-1-Benzopyran-2-one, 4-[(tetrahydro-4-methylene- 5-oxo-2-phenyl-2-furanyl)methoxy]- $$$$ 671424 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 5.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2847 4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2749 6.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3107 7.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8335 6.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2847 3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2749 1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3107 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8335 0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M CHG 2 25 1 26 -1 M END > 671424 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H14N4O3 > 358 $$$$ 672904 CML DOM 06261508302D 22 20 0 0 0 0 0 0 0 0999 V2000 18.7500 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0000 3.5490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8750 11.5442 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 17.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 7.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 7.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 7.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 7.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 10.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 1 1 6 -1 M END > 672904 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H41ClN.Cl > 354 > Hexadecanaminium, N-(chloromethyl)-N,N-dimethyl-, chloride $$$$ 678932 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7765 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8949 1.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2765 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0265 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5265 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2765 2.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.5265 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0265 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8949 3.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1137 -3.2284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 678932 > September 2014 > DTP/NCI DIS export via PP > 124341-23-7 > Consistent with Molecular Formula > C17H19N5O.ClH > 346 > 1H-Benzimidazole-4-carboxamide, N-[2-(dimethylamino)ethyl]-2-(4-pyridinyl)-, hydrochloride $$$$ 684845 CML DOM 06261508302D 24 24 0 0 0 0 0 0 0 0999 V2000 -6.7935 -7.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -8.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -8.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 -9.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -11.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -11.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 -9.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 -12.4866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 -7.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3065 -8.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7161 -8.1870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8196 -10.1095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8970 -9.2130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 -5.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2447 -4.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -5.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -6.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -6.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2935 -7.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0435 -5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2935 -4.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5435 -5.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2935 -4.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5435 -3.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 684845 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H16F4N2O4 > 352 > Propanoic acid, 3,3,3-trifluoro- 2-[(4-fluorophenyl)amino]-2-[[(ethoxy)carbonyl]amino]-, ethyl ester $$$$ 689872 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 689872 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H16N4O3 > 360 > Acridine, 2-methoxy-6-nitro-9-(2-phenylhydrazino)- $$$$ 224131 CML DOM 06261508302D 17 15 0 0 0 0 0 0 0 0999 V2000 -1.2256 -8.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -10.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -10.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -11.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -7.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -7.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 -6.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 -8.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -7.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -8.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -6.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -7.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -5.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -6.2208 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -4.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -6.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -1.7747 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M CHG 1 17 1 M END > 224131 > September 2014 > DTP/NCI DIS export via PP > 60342-56-5 > Consistent with Molecular Formula > C6H10NO8P.2Na > 301 > PALA > PALA > L-Aspartic acid, N-(phosphonoacetyl)-, disodium salt $$$$ 118732 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -8.8625 2.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3990 3.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4808 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -1.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5881 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8871 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2891 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2891 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8871 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8625 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9808 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5881 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 -4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -3.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0084 -5.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 -6.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -3.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -5.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5881 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5881 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9317 -1.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -2.5703 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4608 -1.1437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5301 -2.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 4 10 2 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > 118732 > September 2014 > DTP/NCI DIS export via PP > 21231-35-6 > Consistent with Molecular Formula > C16H14N4O3 > 310 $$$$ 652287 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -10.0108 -4.8701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.4374 -5.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4374 -6.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0108 -7.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1291 -6.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 -4.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -6.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 -7.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3209 -6.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3209 -5.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -2.9520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -4.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6509 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0212 -5.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 652287 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C14H12O3S2 > 292 > SOS BISMETHANOL > Furan, 2,5-bis[5-(hydroxymethyl)-2-thienyl]- > Thiophene-2-methanol, 5,5'-(2,5-furandiyl)bis- $$$$ 658709 CML DOM 06261508302D 22 23 0 0 0 0 0 0 0 0999 V2000 -16.3385 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > 658709 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H15NO4 > 297 > 2-Hydroxy-N-(4-methoxyphenyl)-4-oxo-4-phenylbut-2-enamide $$$$ 157004 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3750 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 9.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 11.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6495 0.0000 N 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 6.7094 11.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 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 3.5221 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 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 11.1495 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 7.4192 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 157004 > September 2014 > DTP/NCI DIS export via PP > 35982-88-8 > Consistent with Molecular Formula > C18H16N2O5 > 340 > NYBOMYCIN ACETATE > Nybomycin acetate > 2H,4H-Oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione, 8-[(acetyloxy)methyl]-6,11-dimethyl- > Pyrido[3,2-g]quinoline-1(2H)-carboxaldehyde, 8,9-dihydro-4-(hydroxymethyl)-6,9-dimethyl-2,8-dioxo-, monoacetate $$$$ 651079 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 4.8481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8820 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8820 3.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0955 4.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4658 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6793 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6226 2.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0497 3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 651079 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H17N3O4 > 315 > ANTINEOPLASTIC-651079 > 1H-Pyrrolo[1,2-a]benzimidazole-5,8-dione, 6-(1-aziridinyl)- 2,3-dihydro-3-(propionyl)-7-methyl- $$$$ 659997 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > 659997 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H11ClO6 > 299 > Naphthalene-1,4-dione, 2-chloro-5,8-dihydroxy- 3-(2-methoxyethoxy)- $$$$ 662553 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 5.1454 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 0.6268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 2.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0746 0.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6641 1.8717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5345 2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 4.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8440 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1135 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -3.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3827 -3.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1131 -2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3438 -0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 3.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 662553 > September 2014 > DTP/NCI DIS export via PP > 106148-11-2 > Consistent with Molecular Formula > C18H15N3O > 289 > Pyrazolo[3,4-d][1]benzazepin-5-one, 1,4,5,6-tetrahydro-3-methyl-1-phenyl- $$$$ 7364 CML DOM 06261508302D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -5.9462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 11 1 0 0 0 0 3 6 2 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 M END > 7364 > September 2014 > DTP/NCI DIS export via PP > 7761-45-7 > Consistent with Molecular Formula > C11H10Cl2N4 > 269 > Metoprine > DDMP > U 197 > BW50197 > SK 5265 > BW 197U > BW 197 U > BW 50197 > Methodichlorophen > 2,4-Diamino-5-(3,4-dichlorophenyl)-6-methylpyrimidine > WLN: T6N CNJ BZ DZ ER CG DG& F1 > 2,4-Pyrimidinediamine, 5-(3,4-dichlorophenyl)-6-methyl- > Pyrimidine, 2,4-diamino-5-(3,4-dichlorophenyl)-6-methyl- $$$$ 9856 CML DOM 06261508302D 22 21 0 0 0 0 0 0 0 0999 V2000 6.2745 6.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 6.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2745 14.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2745 11.4168 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 5 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 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 > 9856 > September 2014 > DTP/NCI DIS export via PP > 112-80-1 > Consistent with Molecular Formula > C18H34O2 > 282 > K 52 > Red oil > Groco 4 > Groco 2 > Groco 6 > Metaupon > Groco 5l > Glycon wo > Oelsauere > Glycon ro > Oleic acid > OLEIC ACID > Hy-phi 2066 > Hy-phi 2102 > Pamolyn 100 > Oleine 7503 > Emersol 210 > Emersol 211 > Emersol 213 > Hy-phi 1055 > Hy-phi 1088 > Hy-phi 2088 > Emersol 6321 > Vopcolene 27 > neo-Fat 92-04 > Elaidoic acid > Emersol 233ll > neo-Fat 90-04 > cis-Oleic acid > Tego-oleic 130 > 9-Octadecenoic acid > Century cd fatty acid > Z-9-Octadecenoic acid > 9,10-Octadecenoic acid > .delta.9-cis-Oleic acid > cis-9-Octadecenoic acid > cis-Octadec-9-enoic acid > 9-Octadecenoic acid, (Z)- > 9-Octadecenoic acid, cis- > cis-.delta.9-Octadecenoate > Emersol 220 White Oleic Acid > cis-.delta.9-Octadecenoic acid > cis-.delta.(sup 9)-Octadecenoic acid > Emersol 221 Low Titer White Oleic Acid > WLN: QV8U9-C > 9-Octadecenoic acid (Z)- > Wecoline OO > L'Acide oleique $$$$ 13973 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 M END > 13973 > September 2014 > DTP/NCI DIS export via PP > 135-49-9 > Consistent with Molecular Formula > C15H15N3.ClH > 274 > Basic Yellow K > Acridine Yellow > Acridine yellow > Acridine Yellow G > Acridine yellow G > Acridine yellow H107 > 3,6-Diamino-2,7-dimethylacridine, hydrochloride > 3,6-Acridinediamine, 2,7-dimethyl-, monohydrochloride > Acridine, 3,6-diamino-2,7-dimethyl-, monohydrochloride $$$$ 19994 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 0.2351 3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -3.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -3.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 5.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 3.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 5.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 1.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 2.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 0.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 2.7347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -5.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -4.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -5.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 4 2 0 0 0 0 4 16 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 18 19 1 0 0 0 0 M END > 19994 > September 2014 > DTP/NCI DIS export via PP > 118-00-3 > Consistent with Molecular Formula > C10H13N5O5 > 283 > Guo > Guanozin > GUANOSINE > Usaf cb-11 > Guanine riboside > GUANINE-9:BETA-D-RIBOFURANOSIDE > 9-.beta.-D-ribofuranosylguanine > .beta.-D-Ribofuranoside, guanine-9 > Ribofuranoside, guanine-9, .beta.-D- > 2(3H)-Imino-9-.beta.-D-ribofuranosyl-9H-purin-6(1H)-one > 2-Amino-1,9-dihydro-9-.beta.-D-ribofuranosyl-6H-purin-6-one > 6H-Purin-6-one, 2-amino-1,9-dihydro-9-.beta.-D-ribofuranosyl- > WLN: T56 BN DN FMYMVJ GUM D-BT5OTJ CQ DQ E1Q > Guanosine > Guanosine > Vernine > Inosine, 2-amino- > Guanine, 9-.beta.-D-ribofuranosyl- $$$$ 22842 CML DOM 06261508302D 20 23 0 0 0 0 0 0 0 0999 V2000 2.9731 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7757 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2840 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6739 -3.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0473 -4.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6574 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9290 -5.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -3.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 22842 > September 2014 > DTP/NCI DIS export via PP > 479-13-0 > Consistent with Molecular Formula > C15H8O5 > 268 > Cumostrol > Coumestrol > Cumoestrol > 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, .delta.-lactone > 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- > 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- $$$$ 22992 CML DOM 06261508302D 18 17 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 22992 > September 2014 > DTP/NCI DIS export via PP > 6306-63-4 > Consistent with Molecular Formula > C13H17NO3.ClH > 272 > 1-(2-carboxyphenyl)-3-(dimethyl-amino)-2-methylpropan-1-one, hydrochloride salt $$$$ 33006 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6073 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3083 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9063 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3083 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9063 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6073 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8817 -2.1346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8817 -4.5616 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 33006 > September 2014 > DTP/NCI DIS export via PP > 6265-57-2 > Consistent with Molecular Formula > C15H12N2OS > 268 $$$$ 35866 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.4461 5.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 7.8803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 3.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 8.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 7.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 4.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 13.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 13.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 11.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 10.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 11.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 10.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 6.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 6.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 4.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 6.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 3.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 2.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 7.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 9.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 35866 > September 2014 > DTP/NCI DIS export via PP > 92025-69-9 > Consistent with Molecular Formula > C13H13N5S > 271 > AU 135 > Purine, 2-amino-6-(phenethylthio)- > Purine, 2-amino-6-(phenylethylthio)- > 1H-Purin-2-amine, 6-[(2-phenylethyl)thio]- $$$$ 49660 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 8.2201 4.1746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 0.7500 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 4.1531 2.4048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 2.3851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 0.7674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 4.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 5.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1972 6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6281 6.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6422 4.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 3.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 5.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 4.0596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 17 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 17 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 2 -1 17 1 M END > 49660 > September 2014 > DTP/NCI DIS export via PP > 6296-08-8 > Consistent with Molecular Formula > C11H17N4S.Cl > 273 > 3,5,7-Triaza-1-azoniaadamantane (8CI), 1-(2-thienyl)-, chloride > Hexamethylenetetramine, compd. with thiophene, 2-(chloromethyl)- $$$$ 63878 CML DOM 06261508302D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.4731 -0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 1.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 3.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 3.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -4.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -3.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -4.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -1.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 5.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 1.2316 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 63878 > September 2014 > DTP/NCI DIS export via PP > 69-74-9 > Consistent with Molecular Formula > C9H13N3O5.ClH > 280 > Cytarabine hydrochloride > Cytosar-U > Cytosine arabinoside hydrochloride > Ara-C > 1.beta.-D-Arabinofuranosylcytosine hydrochloride > Arabinosyl cytosine hydrochloride > Cytosar hydrochloride > Aracytin hydrochloride > Arabinosylcytosine hydrochloride > Aracytidine hydrochloride > Ara-cytidine hydrochloride > Spongocytidine-hydrochloride > Arabitin hydrochloride > Arabinofuranosylcytosine hydrochloride > Arabinosylcytosin > 1.beta.-D-Arabinofuranosylcytosine monohydrochloride > Cytosine, 1-.beta.-D-arabino-furanosyl-, hydrochloride > Cytosine, 1.beta.-D-arabinofuranosyl-, monohydrochloride > Cytosine, 1-.beta.-D-arabinofuranosyl-, monhydrochloride > 2(1H)-Pyrimidinone, 4-amino-1.beta.-D-arabinofuranosyl-, monohydrochloride > 2(1H)-Pyrimidinone, 4-amino-1.beta.-D-arzbinofuranosyl-, monohydrochloride > Iretin > Alexan > AC 1075 > U 19920 > Cylocide > u-19920a > U-19920A > CA > 2(1H)-Pyrimidinone, 4-amino-1-.beta.-D-arabinofuranosyl-, monohydrochloride $$$$ 69187 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -13.9072 -0.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 1.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8209 3.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0101 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7110 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3091 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9072 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7110 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3091 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0100 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4027 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0101 3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0100 -2.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -3.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 -3.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 69187 > September 2014 > DTP/NCI DIS export via PP > 10371-86-5 > Consistent with Molecular Formula > C18H16N2O > 276 > AT 181 > ICI 180 base > B 656501K003 > B 656501 K003 > Methoxyelliptione > Methoxyellipticine > 9-Methoxyellipticine > ELLIPTICINE, 9-METHOXY > Ellipticine, 9-methoxy- > 6H-Pyrido[4,3-b]carbazole, 9-methoxy-5,11-dimethyl- > 6H-Pyrido[4,3-b]carbazole, 9-methoxy-5,11-dimethyl- $$$$ 70422 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.2097 2.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -2.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -0.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 4.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 1.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 3.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -3.2043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 M END > 70422 > September 2014 > DTP/NCI DIS export via PP > 3228-71-5 > Consistent with Molecular Formula > C10H13N5O4 > 267 > .alpha.-D-Arabinofuranosyladenine > 9-.alpha.-D-Arabinofuranosyladenine > 9H-Purin-6-amine, 9-.alpha.-D-arabinofuranosyl- > Adenine, 9-.alpha.-D-arabinofuranosyl- $$$$ 71851 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9210 -4.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -0.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -5.1398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -0.1354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -2.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 3.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 3.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 -2.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -3.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 -3.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 6.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 4.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 12 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 M END > 71851 > September 2014 > DTP/NCI DIS export via PP > 2133-81-5 > Consistent with Molecular Formula > C10H13N5O3S > 283 > .alpha.-TGdR > .alpha.-Thiodeoxyguanosine > .alpha.-2'-Deoxythioguanosine > .alpha.-2'-Deoxy-6-thioguanosine > Thioguanine 9.alpha.D-2'-deoxyriboside > 9H-Purine-6-thiol, 2-amino-9-(2-deoxy-.alpha.-D-erythro-pentofuranosyl)- > 6H-Purine-6-thione, 2-amino-9-(2-deoxy-.alpha.-D-erythro-pentofuranosyl)-1,9-dihydro- > 9H-Purine-6(1H)-thione, 2-amino-9-(2-deoxy-.alpha.-D-erythro-pentofuranosyl)- $$$$ 74420 CML DOM 06261508302D 17 17 0 0 0 0 0 0 0 0999 V2000 -9.2267 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9276 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9276 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 -7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 74420 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H13ClN4.ClH > 273 $$$$ 76747 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 4.2586 5.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 4.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 -2.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 6.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 6.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 4.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 76747 > September 2014 > DTP/NCI DIS export via PP > 525-58-6 > Consistent with Molecular Formula > C19H16N2 > 272 > Indole, 2-methyl-3-[(2-methyl-3H-indol-3-ylidene)methyl]- $$$$ 80396 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3753 0.5066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 -1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -3.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 -4.1254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -5.2069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -3.3820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 80396 > September 2014 > DTP/NCI DIS export via PP > 392-29-0 > Consistent with Molecular Formula > C12H7F3O2S > 272 > 1,3-Butanedione, 1-benzo[b]thien-3-yl-4,4,4-trifluoro- $$$$ 82116 CML DOM 06261508302D 17 16 0 0 0 0 0 0 0 0999 V2000 4.5000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -0.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 M END > 82116 > September 2014 > DTP/NCI DIS export via PP > 2507-91-7 > Consistent with Molecular Formula > C8H16N6OS2 > 276 > Gloxazone > U7726 > U 7726 > WR 9838 > KC 1331 > Gloxazon > BW 356C61 > Contrapar > B.W. 356-C-61 > B. W. 356-C-61 > KTS, pharmaceutical > Kethoxal bis(thiosemicarbazone) > (1-Ethoxyethyl)glyoxal bis(thiosemicarbazone) > .alpha.-Ethoxyethylglyoxal dithiosemicarbazone > 3-Ethoxy-2-oxobutyraldehyde bis(thiosemicarbazone) > Butyraldehyde, 3-ethoxy-2-oxo-, bis(thiosemicarbazone, hemihydrate > WLN: SUYZMNUYY1&O2&1UNMYZUS > Hydrazinecarbothioamide, 2,2'-[1-(1-ethoxyethyl)-1,2-ethanediylidene]bis- > Butyraldehyde, 3-ethoxy-2-oxo-, bis(thiosemicarbazone) > Butyraldehyde, 3-ethoxy-2-oxo-, bis(thiosemicarbazone) > KTS $$$$ 89671 CML DOM 06261508302D 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 > September 2014 > 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- $$$$ 97703 CML DOM 06261508302D 21 24 0 0 0 0 0 0 0 0999 V2000 -3.9872 2.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 6.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 5.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 5.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 6.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3761 5.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3761 4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 -2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 2.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 M END > 97703 > September 2014 > DTP/NCI DIS export via PP > 56282-16-7 > Consistent with Molecular Formula > C19H14O2 > 274 $$$$ 105014 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.0491 7.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 6.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 7.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 6.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 4.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 9.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 10.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 11.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 10.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 9.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 8.7136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 11.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 10.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 9.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 3.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 8.7136 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 13.2136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 3.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 105014 > September 2014 > DTP/NCI DIS export via PP > 4291-63-8 > Consistent with Molecular Formula > C10H12ClN5O3 > 286 > Cladribine > Leustatin > Leustat > Adenosine, 2-chloro-2'-deoxy- > Cladibina > RWJ-26251 $$$$ 126771 CML DOM 06261508302D 18 19 0 0 0 0 0 0 0 0999 V2000 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 126771 > September 2014 > DTP/NCI DIS export via PP > 36417-16-0 > Consistent with Molecular Formula > C13H8Cl2O3 > 283 > DCL > NSC 126771 > Dichlorolawsone > Dichlorolapachol > Dichloroallyllawsone > Dichloroallyl lawsone > Lawsone, dichlorallyl- > Dichloroallyl lawsone (DCL) > 1,4-Naphthoquinone, 2-(3,3-dichloroallyl)-3-hydroxy- > 1,4-Naphthalenedione, 2-(3,3-dichloro-2-propenyl)-3-hydroxy- $$$$ 129943 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 M END > 129943 > September 2014 > DTP/NCI DIS export via PP > 21416-87-5 > Consistent with Molecular Formula > C11H16N4O4 > 268 > Razoxin > ICRF 159 > ICRF 159 > NSC 129943 > 2,6-Piperazinedione, 4,4'-propylenedi- > (+-)-1,2-Bis(3,5-dioxopiperazinyl)propane > (.+-.)-1,2-Bis(3,5-dioxopiperazinyl)propane > .+-.-(3,5,3',5'-Tetraoxo)-1,2-dipiperazinopropane > (+-)-(3,5,3',5'-Tetraoxo)-1,2-dipiperazinopropane > Propane, (.+-.)-1,2-bis(3,5-dioxopiperazin-1-yl)- > 2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, (+-)- > 2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, (.+-.)- > 2,6-Piperazinedione, 4,4'-propylenedi-, (+-)- > 2,6-Piperazinedione, 4,4'-propylenedi-, (.+-.)- $$$$ 139109 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 4.6471 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4462 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7452 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > 139109 > September 2014 > DTP/NCI DIS export via PP > 31191-21-6 > Consistent with Molecular Formula > C16H14N2O3 > 282 $$$$ 145669 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 -7.2452 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 22 2 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 M END > 145669 > September 2014 > DTP/NCI DIS export via PP > 31785-60-1 > Consistent with Molecular Formula > C18H14N2O > 274 > 4(1H)-Quinazolinone, 2,3-dihydro-2-(1-naphthalenyl)- > 4(1H)-Quinazolinone, 2,3-dihydro-2-(1-naphthyl)- $$$$ 154754 CML DOM 06261508302D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.7865 -10.2486 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -4.9242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -3.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -6.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -6.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 -7.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -6.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -7.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 -8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -8.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -5.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -4.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -5.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -4.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -6.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -7.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 4 11 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 154754 > September 2014 > DTP/NCI DIS export via PP > 78695-17-7 > Consistent with Molecular Formula > C9H8BrN3O2 > 270 > Carbamic acid, (5-bromo-1H-benzimidazol-2-yl)-, methyl ester $$$$ 155595 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 10.7184 -0.4475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0522 1.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7184 -3.8180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0522 -5.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7883 -0.6327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.1902 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4893 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8912 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4893 -2.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8912 -2.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1902 -3.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9336 2.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2561 -0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6052 -2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2560 -3.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -4.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 -5.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > 155595 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14ClN3 > 284 $$$$ 169779 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.3236 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 7.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 M END > 169779 > September 2014 > DTP/NCI DIS export via PP > 24613-06-7 > Consistent with Molecular Formula > C11H16N4O4 > 268 > ICRF 186 > 2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis-, (R)- > 2,6-Piperazinedione, 4,4'-propylenedi-, (-)- $$$$ 175493 CML DOM 06261508302D 15 20 0 0 0 0 0 0 0 0999 V2000 2.5537 -1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3911 0.2627 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 -1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7773 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0272 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 0.9134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 -0.3883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 1.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 6 5 1 0 0 0 0 8 5 2 0 0 0 0 7 6 2 0 0 0 0 11 10 2 0 0 0 0 10 15 1 0 0 0 0 M END > 175493 > September 2014 > DTP/NCI DIS export via PP > 12128-65-3 > No Comparision - Unparameterized Atom - O(a2) connected atoms =[ C ] > C9H11FeNOS2 > 269 > Iron, carbonyl(.eta.(5)-2,4-cyclopentadien-1-yl)(dimethylcarbamodithioato-S,S')- $$$$ 185065 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6337 -0.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 1.8199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 7.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 6.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 6.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 8.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 9.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 9.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 -2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 3.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 4.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 3.9795 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 5.6819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 9 1 0 0 0 0 2 15 2 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 185065 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H11N5OS > 273 > 5-Hydroxy-2-pyridinecarboxaldehyde, 4-(3-pyridinyl)thiosemicarbazone > Hydrazinecarbothioamide, 2-[(5-hydroxy-2-pyridinyl)methylene]-N-(3-pyridinyl)- $$$$ 191392 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 4.6471 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 191392 > September 2014 > DTP/NCI DIS export via PP > 73108-81-3 > Consistent with Molecular Formula > C16H14ClNO > 272 $$$$ 191393 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 8.8188 -7.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 191393 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14ClNO > 272 $$$$ 208914 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 1.7080 6.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 8.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 9.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 9.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 5.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 7.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 5.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 7.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 4.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 5.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1704 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9082 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4080 2.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 4.6115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 3.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1702 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6701 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 208914 > September 2014 > DTP/NCI DIS export via PP > 33205-72-0 > Consistent with Molecular Formula > C15H24N2O3 > 280 > CC 9106 $$$$ 624358 CML DOM 06261508302D 14 16 0 0 0 0 0 0 0 0999 V2000 -6.7578 5.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0569 4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0569 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 -0.8441 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -0.2951 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0569 0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END > 624358 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H14Br2O > 322 > Tricyclo[4.4.0.0(2,7)]decane-5-one, 4,4-dibromo-2-methyl- $$$$ 632536 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0750 3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 5.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 5.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 7.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 8.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 9.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 5.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 10.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 11.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 11.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 13.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 14.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 14.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 13.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 632536 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H29N3 > 323 > 1,4-Benzenediamine,N-phenyl-N'-(2,2,6,6-tetramethyl-4-piperidinyl)- > Piperidine, 4-(p-anilinoanilino)-2,2,6,6-tetramethyl- $$$$ 632839 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 10.1178 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > 632839 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H21NO.ClH > 340 > 4-Piperidinone, 3,5-bis[(4-methylphenyl)methylene]-, hydrochloride $$$$ 632841 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 632841 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H19NO2 > 329 > 4-Piperidinone, 1-(1-oxo-2-propenyl)-3,5-bis(phenyl- methylene)- $$$$ 634658 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 7 -1 8 1 M END > 634658 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16N2O4 > 324 $$$$ 635121 CML DOM 06261508302D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 635121 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H15N3O2S > 325 $$$$ 635306 CML DOM 06261508302D 22 25 0 0 0 0 0 0 0 0999 V2000 -9.5322 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8312 -3.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1303 -3.2057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.8312 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5322 -6.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5322 -7.7057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2331 -5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8066 -5.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -4.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2331 -3.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1184 -2.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 -2.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 -1.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -1.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3723 2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0765 1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2816 0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -4.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 635306 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H9Cl2NO3 > 334 $$$$ 635337 CML DOM 06261508302D 25 26 0 0 0 0 0 0 0 0999 V2000 -12.4413 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 3 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 635337 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H15N3O4 > 337 $$$$ 636084 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.5564 1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 -1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 2.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 1.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 1.8318 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 -0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -1.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -3.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > 636084 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H19ClO4 > 335 $$$$ 637578 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 637578 > September 2014 > DTP/NCI DIS export via PP > 118112-10-0 > Consistent with Molecular Formula > C20H15N5 > 325 > ANTINEOPLASTIC-637578 > N-[3-(2-Pyridyl)isoquinolin-1-yl]-2-pyridinecarboxamidine $$$$ 643164 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > 643164 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H16BrNO > 330 > 3-Bromo-4-dimethylamino benzalacetophenone $$$$ 645617 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3511 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -0.1913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.1078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -1.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8511 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -2.7038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1594 -2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1594 -0.7403 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -0.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3729 -3.1220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2693 -4.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -5.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7402 -4.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7439 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2804 -7.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8132 -7.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 -6.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 645617 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H12N4S4 > 329 $$$$ 648422 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -11.1580 5.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5846 5.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8965 3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7818 2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3552 3.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0433 4.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4663 6.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5846 7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1580 7.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2405 2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8139 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5523 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 -0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0935 -3.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 648422 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H20O5 > 328 $$$$ 651080 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 4.8481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 2.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8820 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8820 3.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 4.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0955 4.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4658 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6226 2.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6793 4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0497 3.8296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 651080 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H14ClN3O4 > 336 > ANTINEOPLASTIC-651080 > 6-N-aziridinyl-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione 3-chloroacetate $$$$ 658285 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 -5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 8.9849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 7.5583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2625 8.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 6.1317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 6.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 5.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 9.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 11.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 12.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 12.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 1 9 1 M END > 658285 > September 2014 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - Could not find formula fragment for C15H11ClNO2S2+ in C15H12ClNO2S2 > C15H12ClNO2S2 > 338 $$$$ 658388 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.6782 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 3.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 5.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 6.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 5.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 3.9433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 5.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 6.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 5.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 6.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 7.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 7.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 4.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8218 6.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4319 8.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9237 8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5338 9.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0256 9.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9072 8.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6357 11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 10.5707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 658388 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H25N3O.ClH > 336 > 1H-Pyrido[3,4-b]indol-1-one, 2-[4-(dimethylamino)butyl]-2,3,4,9-tetrahydro-9-methyl-, monohydrochloride $$$$ 664329 CML DOM 06261508302D 21 21 0 0 0 0 0 0 0 0999 V2000 -7.4374 -6.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4374 -4.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 -4.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -4.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -6.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 -7.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 -8.5564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 -4.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 -2.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -1.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -4.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -4.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -4.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -6.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -7.5004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -6.2836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -5.7627 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -1.5915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -3.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -2.8083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 664329 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H8ClF6NO2 > 336 $$$$ 5890 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 6.1218 1.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 5.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4455 0.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 3.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1465 3.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 3.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1465 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 5.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 5.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 4.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 6.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 6.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 1.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 4.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4455 3.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7445 3.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4455 5.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 5890 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16O7 > 344 > D-Usnic acid > USNIC ACID, (D) > Dibenzofuran-1,3(2H,9bH)-dione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl- $$$$ 11926 CML DOM 06261508302D 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 > September 2014 > 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- $$$$ 20514 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -9.3677 -13.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 20514 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H29N3O2 > 343 $$$$ 44690 CML DOM 06261508302D 25 26 0 0 0 0 0 0 0 0999 V2000 3.3481 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 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 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 8 1 17 -1 M END > 44690 > September 2014 > DTP/NCI DIS export via PP > 2150-48-3 > Consistent with Molecular Formula > C21H27N2O.Cl > 359 > Pyronin B > Pyronine B > C.I. 45010 > Pyronine B(By) > Pyronine B, purified > Ammonium, (6-diethylamino-3H-xanthen-3-ylidene)diethyl-, chloride > Ethanaminium, N-[6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethyl-, chloride > Ammonium, [6-(diethylamino)-3H-xanthen-3-ylidene]diethyl-, chloride $$$$ 53908 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -12.7159 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 53908 > September 2014 > DTP/NCI DIS export via PP > 1168-42-9 > Consistent with Molecular Formula > C19H18O6 > 342 > Tetramethyl-O-scutellarin > Tetra-O-methylscutellarein > 4',5,6,7-Tetramethoxyflavone > Scutellarein tetramethyl ether > 4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-(4-methoxyphenyl)- > Flavone, 4',5,6,7-tetramethoxy- $$$$ 61811 CML DOM 06261508302D 28 32 0 0 0 0 0 0 0 0999 V2000 2.4635 5.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 4.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 6.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 9.3550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 10.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 9.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 7.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 7.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 7.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 7.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 5.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 5.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 7.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 8.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 9.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 6.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 7.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 6.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 9.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 8.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 5.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 5.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 3.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 2.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 6.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0862 7.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 12 2 1 6 0 0 0 9 3 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 1 0 0 0 9 10 1 0 0 0 0 10 21 1 6 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 61811 > September 2014 > DTP/NCI DIS export via PP > 466-49-9 > Consistent with Molecular Formula > C22H30N2O2 > 354 > Aspidospermin > ASPIDOSPERMINE > Aspidospermine > WLN: T C6 B5665 2AB S BX IN QN JH&&TTTJ GO1 IV1 M2 > Aspidospermidine, 1-acetyl-17-methoxy- > Aspidospermidine, 1-acetyl-17-methoxy- $$$$ 99016 CML DOM 06261508302D 28 33 0 0 0 0 0 0 0 0999 V2000 -5.5424 -0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5424 -1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -2.8912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -3.4733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -1.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 1.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 2.9087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 3.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -2.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -0.8412 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 26 2 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > 99016 > September 2014 > DTP/NCI DIS export via PP > 595-05-1 > Consistent with Molecular Formula > C22H26N4 > 346 > CALYCANTHINE > 5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl- > 5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, [4bS-(4b.alpha.,5.alpha.,10b.alpha.,11.alpha.)]- > Calycanthine > Calycanthine $$$$ 123390 CML DOM 06261508302D 26 30 0 0 0 0 0 0 0 0999 V2000 1.4217 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 2.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 0.2125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9262 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5242 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5242 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8233 -2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8233 -5.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1223 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1223 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 1 15 1 M END > 123390 > September 2014 > DTP/NCI DIS export via PP > 5058-45-7 > Consistent with Molecular Formula > C20H18NO5 > 352 > Neo-Oxyberberine $$$$ 135996 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0344 -4.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -6.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -6.3671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -5.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 -6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 -4.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3873 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3873 -4.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -10.8955 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -3.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -5.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -4.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 19 20 1 0 0 0 0 M END > 135996 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16N2OS.BrH > 353 $$$$ 143648 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2384 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 1.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 1.1775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1561 -0.8059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 8 1 0 0 0 0 8 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 M END > 143648 > September 2014 > DTP/NCI DIS export via PP > 21090-35-7 > Consistent with Molecular Formula > C12H15N5O5.ClH > 346 > Sauzivamycin > SANGIVAMYCIN - HCL > SANGIVAMYCIN HYDROCHLORIDE > SANGIVAMYCIN, HYDROCHLORIDE > Sangivamycin, hydrochloride > 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosyl-, monohydrochloride (MF1) > 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-.beta.-D-ribofuranosyl-, monohydrochloride (MF1) $$$$ 157930 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.0865 0.9160 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -12.1798 0.1660 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -12.1798 4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4788 3.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8808 3.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8808 2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4788 2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1798 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5817 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8808 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2827 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2827 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8808 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5817 -2.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7779 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0769 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4788 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4788 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0769 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7779 -2.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3760 -2.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1798 6.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 -2.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 157930 > September 2014 > DTP/NCI DIS export via PP > 22417-22-7 > Consistent with Molecular Formula > C21H21S.Cl > 341 > Sulfonium, tri-p-tolyl-, chloride $$$$ 173905 CML DOM 06261508302D 24 24 0 0 0 0 0 0 0 0999 V2000 -8.5245 -4.9217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -7.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -7.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -4.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -8.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -4.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 173905 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H25ClN2O3 > 353 > Pentanamide, 2-(acetylamino)-N-[3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl- $$$$ 178249 CML DOM 06261508302D 28 32 0 0 0 0 0 0 0 0999 V2000 -2.1662 5.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 8.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 4.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 4.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 8.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 6.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 11.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 9.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 9.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 8.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 6.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 7.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 6.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 7.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 4.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 11.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 10.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 4.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0638 8.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 19 2 1 6 0 0 0 20 3 1 6 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 178249 > September 2014 > DTP/NCI DIS export via PP > 22897-08-1 > Consistent with Molecular Formula > C19H14O7 > 354 > 5-MS > 5-Methoxysterigmatocysin > 5-Methoxysterigmatocystin > Sterigmatocystin 5(7)-methoxy- > 5 or 7 Methoxysterigmatocystin > STERIGMATOCYSTIN, 5 OR 7 METHOXY- > Sterigmatocystin, 5(or 7)-methoxy- > 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6,11-dimethoxy-, (3aR-cis)- > 7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 3a,12c-dihydro-8-hydroxy-6,11-dimethoxy-, (3aR-cis)- $$$$ 241509 CML DOM 06261508302D 28 28 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 O 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 17.6375 4.5000 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 1 16 2 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 17 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 23 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 > 241509 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H23N3O5S > 357 > 2-Propenamide, N-[2-(butylsulfinyl)-1-(hydroxymethyl)ethyl]-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (E)-(.+-.)- $$$$ 257473 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1108 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6358 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8858 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8858 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -9.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 -10.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3608 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3608 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3858 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3858 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -8.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9099 -9.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3609 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8244 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6358 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 -7.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9099 -8.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8609 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6109 -2.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2089 -7.2920 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 M END > 257473 > September 2014 > DTP/NCI DIS export via PP > 23593-75-1 > Consistent with Molecular Formula > C22H17ClN2 > 345 > Clotrimazole > Empecid > Mycelex > BAY 5097 > Lotrimin > Canesten > BAYb 5097 > BAY b5097 > Mykosporin > BAY b 5097 > Bay B 5097 > Bay b 9057 > Bay-B 5097 > Mycosporin > Gyne-lotrimin > Gyne-Lotrimin > Gyne lotrimin > (Chlorotrityl)imidazole > 1-(o-Chlorotrityl)imidazole > 1-(o-Chlorophenyldiphenylmethyl)imidazole > (2-Chlorophenyl)diphenyl-1-imidazolylmethane > Diphenyl-(2-chlorophenyl)-1-imidazolylmethane > Diphenyl(2-chlorophenyl)(1-imidazolyl)methane > Bis-phenyl-(2-chlorophenyl)-1-imidazoyl)methane > Methane, bis-phenyl-(2-chlorophenyl)-1-imidazolyl- > 1-(o-Chloro-.alpha.,.alpha.-diphenylbenzyl)imidazole > 1H-Imidazole, 1-[(2-chlorophenyl)diphenylmethyl]- > Imidazole, 1-(o-chloro-.alpha.,.alpha.-diphenylbenzyl)- $$$$ 313981 CML DOM 06261508302D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.1299 -0.2250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -1.6922 0.0000 Au 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -2.1557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 2.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 M END > 313981 > September 2014 > DTP/NCI DIS export via PP > 15529-90-5 > No Comparision - Unparameterized Atom - Au(a2) connected atoms =[ P Cl ] > C6H15AuClP > 351 > Gold, chloro(triethylphosphine)- $$$$ 316157 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -8.1208 -8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 -10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -6.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -12.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -10.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -6.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -12.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -7.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -5.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -4.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -3.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -4.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -3.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 316157 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18N2O5 > 342 > 9,10-Anthracenedione, 1,4-dihydroxy-2-[[2-[(2-hydroxyethyl)amino]ethyl]amino]- $$$$ 320864 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 10.3772 9.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 9.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1272 8.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 8.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3772 7.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 7.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 6.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 6.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 4.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 4.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 3.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 7.1070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 2.1652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 3.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 1.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 7.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 4.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6272 8.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 9.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 7.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 5.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 21 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 24 1 0 0 0 0 7 19 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 10 1 0 0 0 0 9 20 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 19 23 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 320864 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H9Cl2N3O3 > 350 $$$$ 323241 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 1.1028 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 4.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 5.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 4.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 3.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 3.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5980 2.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 4.6801 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 11.4355 3.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1961 2.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0840 0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1836 -0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6668 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4168 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8688 2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1240 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9284 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END > 323241 > September 2014 > DTP/NCI DIS export via PP > 79514-43-5 > Consistent with Molecular Formula > C16H22N4Se > 349 > 3-AZABICYCLO[3.2.2]NONANE-3-CARBOSELENOIC ACID, [1-(2-PYRIDINYL)ETHYLIDENE]HYDRAZIDE > 3-Azabicyclo[3.2.2]nonane-3-carboselenoic acid, [1-(2-pyridinyl)ethylidene]hydrazide $$$$ 376265 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -14.1621 -9.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1621 -10.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8631 -11.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5640 -10.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5640 -9.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8631 -8.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2650 -8.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9659 -9.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 -9.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 -10.5425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 -8.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 -9.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -8.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -6.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 -6.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 -6.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 -8.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 -6.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -6.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -3.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -4.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2650 -6.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 376265 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H29N5S > 360 > ANTINEOPLASTIC-376265 > Piperazine-1-carbothioic acid, 4-cycloheptyl-, [1-(2-pyridyl)ethylidene]hydrazide $$$$ 382766 CML DOM 06261508302D 23 22 0 0 0 0 0 0 0 0999 V2000 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 10.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3236 6.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 8.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 11.0921 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 382766 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H27NO.BrH > 354 $$$$ 383468 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 6.4448 -8.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7439 -8.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -8.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7439 -6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -5.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -5.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -3.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -2.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0429 -8.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2211 -6.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -5.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -7.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2927 -4.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -5.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -3.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 23 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 383468 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H30O5 > 350 $$$$ 600305 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8895 3.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2990 3.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5595 1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4104 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9690 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 600305 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H24N4O2 > 352 $$$$ 616355 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -8.4924 10.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4924 12.3731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 13.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 14.6231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 12.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8943 10.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 10.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 10.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 11.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 12.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 8.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 7.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 6.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 7.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 8.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 5.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 4.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 2.5880 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 2.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 616355 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H27N5O2Si > 350 $$$$ 620358 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 1.3337 7.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 6.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 5.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 5.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 6.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 7.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 8.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 3.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 3.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 5.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 6.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 5.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 8.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 9.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 8.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 7.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 6.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3327 7.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8219 8.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5163 10.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 5.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 1.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 3.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 11 4 1 6 0 0 0 5 6 1 0 0 0 0 5 9 1 1 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 6 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 7 16 1 0 0 0 0 11 25 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 19 14 1 6 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 26 27 1 0 0 0 0 M END > 620358 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H30O4 > 346 > Methyl 13-hydroxy-15-oxo-kaurenoate $$$$ 631529 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 -14.3133 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7769 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7732 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3059 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8424 -2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8461 -3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3752 -2.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9117 -3.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3715 -1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8350 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3022 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7658 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6215 0.8773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4080 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8715 -1.4309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9814 0.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 -3.5556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 631529 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H9ClN2O2S > 341 $$$$ 633209 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 2.1766 3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 4.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 5.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.1063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 4.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 6.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 6.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 7.2015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 3.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 2.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6525 4.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 2.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0687 4.5483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9228 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7093 1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2931 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4499 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2364 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5066 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8661 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 22 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 M END > 633209 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H8Cl2N4O2S > 355 > Imidazo[2,1-b]thiazole-5-carboxamide, N-[(4-chlorophenyl)-aminocarbonyl]- > Urea, N-(4-chlorophenyl)-N'-[(6-chloroimidazo[2,1-b]-thiazol-5-yl)carbonyl]- $$$$ 634232 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 8.5981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3481 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3481 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3481 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5981 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3481 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1471 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1471 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 634232 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H20O3 > 344 $$$$ 634396 CML DOM 06261508302D 23 25 0 0 0 0 0 0 0 0999 V2000 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 M END > 634396 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H15ClN2O2S > 347 > 2H-1,4-Benzothiazin-3(4H)-one, 2-[2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl]- $$$$ 637680 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 637680 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H18N2O3S > 342 $$$$ 642649 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 0.7500 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1670 1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0486 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1670 3.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 642649 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H11ClN2O5 > 359 $$$$ 643162 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 4.2721 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.1495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 643162 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H18BrNO > 356 > 3-Bromo-4-dimethylamino benzylidene-1-tetralone $$$$ 643163 CML DOM 06261508302D 21 23 0 0 0 0 0 0 0 0999 V2000 2.5092 -10.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -11.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -10.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -9.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -9.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -6.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 -3.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 -3.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -12.9040 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 -11.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -10.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 -12.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -6.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -6.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -6.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > 643163 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H16BrNO > 342 > 2-(3-Bromo-4-dimethylamino benzylidene)-1-indanone $$$$ 646189 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3229 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -3.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -3.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -4.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -0.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 2.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 2.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 2.1145 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 3.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 646189 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H21NO2Se > 350 $$$$ 1011 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7158 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6130 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 23 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 22 2 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > 1011 > September 2014 > DTP/NCI DIS export via PP > 5335-97-7 > Consistent with Molecular Formula > C23H18N2O3 > 370 > P-[[.ALPHA.-(8-HYDROXY-7-QUINOLYL)BENZYL]AMINO]BENZOIC ACID $$$$ 14574 CML DOM 06261508302D 25 26 0 0 0 0 0 0 0 0999 V2000 4.6471 -6.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.8033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -8.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -7.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -8.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -10.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -10.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -10.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -10.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -10.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -6.6783 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -6.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 25 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 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 14574 > September 2014 > DTP/NCI DIS export via PP > 548-57-2 > Consistent with Molecular Formula > C20H24N2OS.ClH > 377 > Lucanthone Hydrochloride > 79T61 > 79 T61 > Miracol > Nilodin > Ms. 752 > BW 57223 > NIH 3127 > Scapuren > DR-15771 > Miracil D > Tixantone > NSC 14574 > CBC 900139 > 3735 R. P. > B.W. 57-233 > Schistosomicide > Miracil D hydrochloride > Lucanthone hydrochloride > Lucanthone monohydrochloride > 1-[[2-(Diethylamino)ethyl]amino]-4-methylthioxanthone > 1-[[2-(Diethylamino)ethyl]amino]-4-methylthiaxanthone hydrochloride > 1-(.beta.-Diethylaminoethylamino)-4-methyl-thiaxanthone hydrochloride > Thioxanthen-9-one, 1-[(2-diethylaminoethyl)amino]-4-methyl-, hydrochloride > 1-[[2-(Diethylamino)ethyl]amino]-4-methylthioxanthen-9-one monohydrochloride > Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-methyl-, hydrochloride > WLN: T C666 BS IVJ D1 GM2N2&2 &GH > 9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-methyl-, monohydrochloride > Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-methyl-, monohydrochloride > Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-methyl-, monohydrochloride > Lucanthone hydrochloride $$$$ 24113 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 -6.7697 -9.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 24113 > September 2014 > DTP/NCI DIS export via PP > 5459-31-4 > Consistent with Molecular Formula > C21H21ClN2S > 369 $$$$ 26273 CML DOM 06261508302D 26 29 0 0 0 0 0 0 0 0999 V2000 7.2839 2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 2.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8904 -2.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 0.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1902 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7721 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1986 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7721 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 4.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3122 -6.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 -5.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4122 -4.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4122 -0.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 M END > 26273 > September 2014 > DTP/NCI DIS export via PP > 6165-03-3 > Consistent with Molecular Formula > C17H18N4O4S > 374 > 6-Benzylthioinosine > 6-Benzylthionebularine > 6-Benzylthiopurine ribonucleoside > 9H-Purine, 6-[(phenylmethyl)thio]-9-.beta.-D-ribofuranosyl- > 9H-Purine, 6-(benzylthio)-9-.beta.-D-ribofuranosyl- $$$$ 32982 CML DOM 06261508302D 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 > September 2014 > 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)- $$$$ 36437 CML DOM 06261508302D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.6529 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8490 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8490 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -7.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -2.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -7.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1480 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7019 -8.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 -8.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 0.2479 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 4 1 0 0 0 0 3 5 2 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 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 7 26 2 0 0 0 0 8 12 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 20 2 0 0 0 0 11 17 1 0 0 0 0 12 17 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 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 21 27 1 0 0 0 0 M END > 36437 > September 2014 > DTP/NCI DIS export via PP > 28028-68-4 > Consistent with Molecular Formula > C22H32O5 > 376 > CRASSIN, ACETATE > 14-Oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one, 2-(acetyloxy)-12-hydroxy-4,8,12-trimethyl-16-methylene-, [1S(1R*,2R*,4Z,8Z,12S*,13R*)]- $$$$ 83265 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 1.7010 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 6.3481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 7.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 7.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 8.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 10.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 8.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 7.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 7.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 6.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 8.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7009 8.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 10.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > 83265 > September 2014 > DTP/NCI DIS export via PP > 2799-07-7 > Consistent with Molecular Formula > C22H21NO2S > 363 > NSC 83265 > Tritylcysteine > Tritylthioalanine > S-Trityl-L-cysteine > 3-Tritylthio-L-alanine > L-Alanine, 3-(tritylthio)- > S-Triphenylmethyl-L-cysteine > L-Cysteine, S-(triphenylmethyl)- > Alanine, 3-(tritylthio)-, L- $$$$ 97911 CML DOM 06261508302D 27 27 0 0 0 0 0 0 0 0999 V2000 -11.5245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5245 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5245 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7745 6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -4.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -5.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1238 -3.1606 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.4228 -3.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1238 -1.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8248 -3.9106 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 18 2 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M CHG 2 24 1 27 -1 M END > 97911 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H18N4O2.HNO3 > 373 > Guanidine, [[p-(p-acetylphenoxy)-.alpha.-methylbenzylidene]amino]-, nitrate > Hydrazinecarboximidamide, 2-[1-[4-(4-acetylphenoxy)phenyl]ethylidene]-, mononitrate $$$$ 115538 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.5221 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 115538 > September 2014 > DTP/NCI DIS export via PP > 5852-02-8 > Consistent with Molecular Formula > C21H18O6 > 366 $$$$ 123115 CML DOM 06261508302D 29 32 0 0 0 0 0 0 0 0999 V2000 5.9462 4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 2.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 5.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2791 2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2791 3.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5781 2.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8892 4.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8892 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4343 6.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2660 5.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 5.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9016 7.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3651 8.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3614 9.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8323 8.7743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 1 0 0 0 9 16 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 1 0 0 0 16 25 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 123115 > September 2014 > DTP/NCI DIS export via PP > 16910-79-5 > Consistent with Molecular Formula > C18H24N4O5 > 376 > T 73 > MITOMYCIN DERIV T-73 > Mitomycin derivative T 73 > See replacing CAS registry number: 16910-79-5 > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a-methoxy-5-methyl-6-(propylamino)-, carbamate (ester) $$$$ 140377 CML DOM 06261508302D 27 28 0 0 0 0 0 0 0 0999 V2000 3.6746 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4689 4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 6.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 9.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 9.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 10.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 8.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 11.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 10.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 11.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7679 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4689 6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 6.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 9.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 1 21 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 M END > 140377 > September 2014 > DTP/NCI DIS export via PP > 23444-70-4 > Consistent with Molecular Formula > C21H22O6 > 370 > Arnebin > Arnebin 1 > Alkanin b,b-dimethylacrylate > Alkanin, .beta.,.beta.-dimethylacrylate > 2-Butenoic acid, 3-methyl-, 1-(5,8-dihydro- 1,4-dihydroxy-5,8-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester $$$$ 157389 CML DOM 06261508302D 28 29 0 0 0 0 0 0 0 0999 V2000 1.7745 11.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 12.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 11.4168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 7.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 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 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 157389 > September 2014 > DTP/NCI DIS export via PP > 56401-88-8 > Consistent with Molecular Formula > C22H30ClN3 > 372 > Pyridine, 2-(p-chlorostyryl)-4-[[4-(diethylamino)-1-methylbutyl]amino]-, (E)- $$$$ 163088 CML DOM 06261508302D 26 29 0 0 0 0 0 0 0 0999 V2000 2.8258 10.2296 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 N 0 3 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 9.3678 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 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 2 12 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 163088 > September 2014 > DTP/NCI DIS export via PP > 633-65-8 > Consistent with Molecular Formula > C20H18NO4.Cl > 372 > Berberine chloride > Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride > Berbinium, 7,8,13,13a-tetradehydro-9.10-dimethoxy-2,3-(methylene dioxy)-, chloride $$$$ 174163 CML DOM 06261508302D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.0490 -0.7500 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 M END > 174163 > September 2014 > DTP/NCI DIS export via PP > 39966-41-1 > Consistent with Molecular Formula > C10H7ClHg > 363 > Mercury, chloro-2-naphthalenyl- $$$$ 182986 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 2.2500 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -8.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -3.0000 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 1 14 1 0 0 0 0 2 6 2 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 182986 > September 2014 > DTP/NCI DIS export via PP > 57998-68-2 > Consistent with Molecular Formula > C16H20N4O6 > 364 > AZQ > DIAZIQUONE > Diaziquone > NSC 182986 > 1,4-Cyclohexadiene-1,4-dicarbamic acid, 2,5-bis(1-aziridinyl)-3,6-dioxo-, diethyl ester > Carbamic acid, [2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, diethyl ester $$$$ 185056 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 11.4168 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -12.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 4 6 1 0 0 0 0 5 20 2 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 185056 > September 2014 > DTP/NCI DIS export via PP > 51984-29-3 > Consistent with Molecular Formula > C15H13ClN4O3S > 365 > Acetic acid, (2-chlorophenoxy)-, 6-[[(aminothioxomethyl)hydrazono]methyl]-3-pyridinyl ester $$$$ 211500 CML DOM 06261508302D 28 32 0 0 0 0 0 0 0 0999 V2000 -5.9570 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2908 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 5.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 10.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 5.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 4.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 2.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 5.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 6.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 8.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 7.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 9.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 7.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2406 9.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 6.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 8.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 4.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 11.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8360 10.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 2.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 8.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9704 7.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6245 5.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 11.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 16 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END > 211500 > September 2014 > DTP/NCI DIS export via PP > 24338-53-2 > Consistent with Molecular Formula > C19H22O7 > 362 > Nagilactone C > NAGILACTONE C (RICE UNIVERSITY) > Podolactone B, 7,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (7.beta.)- $$$$ 241906 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 2.5130 1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 3.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 2.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 3.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -0.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 1.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -5.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -6.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -5.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 241906 > September 2014 > DTP/NCI DIS export via PP > 58449-06-2 > Consistent with Molecular Formula > C23H22O5 > 378 > UVARETIN > Uvaretin > 1-Propanone, 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl- $$$$ 265459 CML DOM 06261508302D 13 14 0 0 0 0 0 0 0 0999 V2000 7.4491 4.3938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 3.3901 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 2.3864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 4.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 6.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 7 6 1 0 0 0 0 11 10 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > 265459 > September 2014 > DTP/NCI DIS export via PP > 61848-62-2 > Inconsistent with Molecular Formula - Could not find formula fragment for C6H12Cl2N2Pt in C6H14Cl2N2Pt > C6H14Cl2N2Pt > 380 > NSC 265459 > Platinum, dichloro(1,2-cyclohexanediamine-N,N')-, [SP-4-2-(1S-trans)]- > 1,2-Cyclohexanediamine, platinum complex, (1S-trans)- > Platinum, dichloro(1,2-cyclohexanediamine-N,N')-, (SP-4-2-(1S-trans))- $$$$ 284751 CML DOM 06261508302D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.1488 -2.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -3.7587 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -5.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 4.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 2.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 -2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 4.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -1.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 3.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -3.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -4.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 2.9269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 0.6479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -4.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 5.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -1.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 284751 > September 2014 > DTP/NCI DIS export via PP > 41941-56-4 > Consistent with Molecular Formula > C10H11ClN5O6P > 364 > Adenosine, 8-chloro-, cyclic 3',5'-(hydrogen phosphate) $$$$ 302979 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.6094 -1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -0.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -2.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -2.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -3.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 302979 > September 2014 > DTP/NCI DIS export via PP > 73211-11-7 > Consistent with Molecular Formula > C22H30O5 > 374 > Shikoccin > Isodon Shikokianus compound A > ISODON SHIKOKIANUS, COMPOUND A $$$$ 314622 CML DOM 06261508302D 27 31 0 0 0 0 0 0 0 0999 V2000 -5.2937 0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 -2.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 2.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -1.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -2.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -4.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 2.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 3.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6984 2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 25 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END > 314622 > September 2014 > DTP/NCI DIS export via PP > 66358-49-4 > Consistent with Molecular Formula > C20H15NO6 > 365 > 5H-[1,3]Dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12-dione, 2,3-dimethoxy-6-methyl- $$$$ 327697 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 4.0476 4.3465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 3.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 4.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 3.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 4.3465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 2.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 1.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 1.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -2.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -5.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -6.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -5.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -7.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -6.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -8.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -9.4831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 -9.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -10.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 2 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > 327697 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H14Cl2N4O > 361 $$$$ 343513 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.9755 4.9216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 8.8188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 14.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 7.5197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 343513 > September 2014 > DTP/NCI DIS export via PP > 38077-12-2 > Consistent with Molecular Formula > C22H25F2NO2 > 373 > Dihydrolenperone > Dihydro-lenperone > 1-Butanone, 1-(4-fluorophenyl)-4-[4-[(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]- $$$$ 352876 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 1.9638 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -1.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 352876 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H24O7 > 376 > Ethanol, 2-[[6-[1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]- $$$$ 407806 CML DOM 06261508302D 30 34 0 0 0 0 0 0 0 0999 V2000 0.2389 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 5.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 7.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 8.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 7.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 7.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 8.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 9.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0508 10.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0508 11.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 12.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 10.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 4.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 7.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2643 12.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 9.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 7.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 3.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 4.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 1 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 5 28 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 1 0 0 0 10 14 1 0 0 0 0 10 24 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 M END > 407806 > September 2014 > DTP/NCI DIS export via PP > 143-62-4 > Consistent with Molecular Formula > C23H34O4 > 375 > Echujetin > Evonogenin > Thevetigenin > Cerberigenin > Digitoxigenin > DIGITOXIGENIN > Digitoxigenine > 3.beta.,14-Dihydroxy-5.beta.-card-20(22)-enolide > .delta.20:22-3,14,21-Trihydroxynorcholenic acid lactone > .delta.-sup(20:22)-3,14,21-Trihydroxynorcholenic acid lactone > WLN: L E5 B666TJ A1 E1 F- DT5OV CUTJ IQ OQ > Card-20(22)-enolide, 3,14-dihydroxy-, (3.beta.,5.beta.)- > 5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy- $$$$ 601101 CML DOM 06261508302D 28 29 0 0 0 0 0 0 0 0999 V2000 3.8623 3.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 4.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 1.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 0.2131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 2.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 3.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 4.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1913 3.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1913 2.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 1.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3019 -0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5623 -1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4133 -2.7495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0037 -2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7432 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6737 -4.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5247 -5.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 6.7301 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 2.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 1.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 3.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 0.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 601101 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H24N2O2.ClH > 373 $$$$ 604535 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.3113 -4.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -4.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -5.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -6.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -7.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 -6.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -7.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -8.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -9.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -11.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -9.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -7.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -10.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -8.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -9.1011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -10.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -11.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -11.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -12.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -13.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 -12.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 -11.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -10.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -9.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -10.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -11.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2808 -10.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 25 8 1 6 0 0 0 8 26 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 6 0 0 0 12 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 604535 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H19NO4S > 369 $$$$ 614826 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -6.0000 9.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 13.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 15.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 16.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 614826 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H19NO4 > 361 > Bisacodyl, active ingredient of Viraplex > Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester) $$$$ 629713 CML DOM 06261508302D 28 32 0 0 0 0 0 0 0 0999 V2000 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 629713 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H14N2O2 > 362 $$$$ 629971 CML DOM 06261508302D 27 31 0 0 0 0 0 0 0 0999 V2000 -15.1293 1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1293 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8302 3.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5312 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5312 1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8302 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8302 4.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2322 3.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9331 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9331 1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2322 0.3315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6249 1.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 2.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8964 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 -2.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -3.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 -4.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 629971 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H17N3O4 > 363 > 9-AMINO-20-CAMPTOTHECIN > 9-AMINO-20-(R,S)-CAMPTOTHECIN > 9-Amino-20-(R,S)-camptothecin > 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)- dione, 10-amino-4-ethyl-4-hydroxy-, (R,S)- $$$$ 617540 CML DOM 06261508302D 28 28 0 0 0 0 0 0 0 0999 V2000 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 M END > 617540 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H40O2 > 361 $$$$ 620279 CML DOM 06261508302D 28 29 0 0 0 0 0 0 0 0999 V2000 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -11.1495 0.0000 N 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 -6.1202 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -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 -11.3163 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -12.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -12.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -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 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 13 15 3 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 620279 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H22N4O2 > 374 $$$$ 626734 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.5000 0.0000 O 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 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 11 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 9 10 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 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 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 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 626734 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H24N2O4 > 368 > 4-Piperidinone, 2,6-bis(4-methoxyphenyl)-3,5-dimethyl- 1-nitroso- $$$$ 631521 CML DOM 06261508302D 24 27 0 0 0 0 0 0 0 0999 V2000 1.6740 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 -0.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1785 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 1.8630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6785 0.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9285 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6785 -1.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9285 -3.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 -3.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6785 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1785 -1.9485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.6785 -4.5466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > 631521 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H8Cl2N2O2S > 375 > Naphtho[2,3-d]thiazole-4,9-dione, 2-[(3,4-dichlorophenyl) amino]- $$$$ 635437 CML DOM 06261508302D 23 25 0 0 0 0 0 0 0 0999 V2000 -8.6899 -7.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9889 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9889 -9.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -10.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -9.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -7.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -8.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -10.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 -6.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -8.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -6.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -4.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -2.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -5.8832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -11.8832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -2.4197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 M END > 635437 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H10Cl3NO3 > 371 $$$$ 635448 CML DOM 06261508302D 17 19 0 0 0 0 0 0 0 0999 V2000 -2.2764 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 0.9857 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2242 2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 0.1625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3015 -0.2553 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 2.4279 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -1.0784 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.0618 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -3.7039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -4.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -0.6732 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -0.3493 -1.7546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M CHG 5 4 1 8 1 9 2 11 -1 16 -1 M END > 635448 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Cu(a9) connected atoms =[ N N Br S ] > C10H13BrCuN4S > 365 > Copper, bromo[2-[1-(2-pyridinyl)ethylidene][N,N-dimethyl-hydrazinecarbothioamidato-N,N,S]- > Hydrazinecarbothioamide, 2-[1-(2-pyridinyl)ethylidene]-N,N-dimethyl-, copper bromide complex $$$$ 635542 CML DOM 06261508302D 27 28 0 0 0 0 0 0 0 0999 V2000 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 4 7 1 8 -1 11 1 12 -1 M END > 635542 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H14N6O5 > 370 $$$$ 640580 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 0.7165 3.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 3.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 4.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 6.1572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 4.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 3.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 6.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 7.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 8.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 2.1440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -3.0519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 9.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 11.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 11.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 10.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 9.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 640580 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H12Cl2N2OS > 375 $$$$ 645033 CML DOM 06261508302D 25 28 0 0 0 0 0 0 0 0999 V2000 6.3494 5.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 4.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 2.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 3.3152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 4.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 6.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 7.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 9.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 9.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 7.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 8.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 10.9850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9895 5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3599 5.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5734 5.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 7.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 7.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 5.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 5.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 4.0652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0463 8.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 645033 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H15Cl2N5 > 372 > Pyrimidine, 2-[1,5-bis(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]- 1,4,5,6-tetrahydro- $$$$ 647363 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -11.1581 5.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5846 5.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8965 3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7818 2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3552 3.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0433 4.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4663 6.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5846 7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1581 7.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2405 2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5523 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9789 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0937 1.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2908 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8139 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 -0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6348 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 647363 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H20O7 > 372 $$$$ 681730 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -18.9365 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 3 0 0 0 0 25 26 3 0 0 0 0 M END > 681730 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H22N4 > 366 > 2,2'-(1,3-phenylenebis(methylene))bis(azanediyl)bis(2-phenylacetonitrile) $$$$ 681741 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -8.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3507 4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 5.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 7.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8018 6.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3149 5.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 -2.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4486 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 3 3 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 681741 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H24N2O > 368 $$$$ 377 CML DOM 06261508302D 29 32 0 0 0 0 0 0 0 0999 V2000 -15.0394 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -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 -18.9365 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -4.5000 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 -15.0394 -5.2500 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 -12.4413 -5.2500 0.0000 O 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 1 16 2 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 377 > September 2014 > DTP/NCI DIS export via PP > 5394-71-8 > Consistent with Molecular Formula > C25H20O4 > 384 > 2-HYDROXY-3-[3-(P-PHENOXYPHENYL)PROPYL]-1,4-NAPHTHOQUINONE $$$$ 757 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 14974 CML DOM 06261508302D 28 32 0 0 0 0 0 0 0 0999 V2000 5.0463 5.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 7.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 20 23 1 0 0 0 0 M END > 14974 > September 2014 > DTP/NCI DIS export via PP > 1448-22-2 > Consistent with Molecular Formula > C20H28O8 > 396 > GLAUCARUBOL > Glaucarubol $$$$ 24817 CML DOM 06261508302D 31 35 0 0 0 0 0 0 0 0999 V2000 -8.0159 10.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 12.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 9.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 5.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 6.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 4.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 11.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 11.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 9.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 7.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 9.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 7.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 8.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 10.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 8.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0159 12.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 6.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 4.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 3.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1325 5.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5224 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6243 5.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2344 6.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 12.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 2.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 2.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 11 3 1 6 0 0 0 13 4 1 1 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 M END > 24817 > September 2014 > DTP/NCI DIS export via PP > 568-53-6 > Consistent with Molecular Formula > C21H20O8 > 400 > NCI-1074 > PELTATIN A > PELTATIN A > .alpha.-Peltatin > Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-, .gamma.-lactone > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]- > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]- > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)- > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)- $$$$ 62791 CML DOM 06261508302D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.7832 7.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 8.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 5.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 7.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 9.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 8.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 5.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 7.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 5.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 10.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 9.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 8.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 10.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0202 8.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 7.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 5.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 8.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 11.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 12.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 11.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 11.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 14.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 13.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5291 14.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9926 15.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4599 16.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 16.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 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 M END > 62791 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H44O > 397 > ERGOSTEROL > Ergosterol $$$$ 77021 CML DOM 06261508302D 30 33 0 0 0 0 0 0 0 0999 V2000 -6.1157 -3.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -1.7461 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -4.7458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 0.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 -1.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 1.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -2.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 -3.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 1.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 3.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 3.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 4.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 3.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 13 2 1 6 0 0 0 21 3 1 6 0 0 0 14 4 1 1 0 0 0 12 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 6 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 25 1 1 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 1 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 1 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 77021 > September 2014 > DTP/NCI DIS export via PP > 806-29-1 > Consistent with Molecular Formula > C21H26F2O5 > 396 > 6.alpha.,9-Difluoroprednisolone > 6.alpha.,9.alpha.-Difluoroprednisolone > Pregna-1,4-diene-3,20-dione, 6.alpha.,9-difluoro-11.beta.,17,21-trihydroxy- > Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17,21-trihydroxy-, (6.alpha.,11.beta.)- $$$$ 98542 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -4.1592 -9.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -6.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 -7.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -6.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -8.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 -9.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0564 -8.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3554 -9.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3554 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -11.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1592 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0563 -11.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6544 -8.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9535 -9.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6544 -11.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9535 -10.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -7.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -9.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -6.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -4.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 -4.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 98542 > September 2014 > DTP/NCI DIS export via PP > 38714-92-0 > Consistent with Molecular Formula > C22H23NO5 > 381 > PSEUDOCORALYNE > Pseudocoralyne > Acetopapaverine > Acetophenone, 2'-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4',5'-dimethoxy- $$$$ 104117 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 6.8099 2.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0599 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0599 3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8099 2.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0599 -3.7999 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 -2.5008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8099 0.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0517 6.7492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 6.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3635 8.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0645 8.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 7.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 8.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8099 -2.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0599 -1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0599 -1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8099 5.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7338 8.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8906 10.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2610 10.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4745 10.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3177 8.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 7.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 104117 > September 2014 > DTP/NCI DIS export via PP > 18776-75-5 > Consistent with Molecular Formula > C20H18Cl2N2O2 > 389 > 2-Oxazolin-5-one, 4-[p-[bis(2-chloroethyl)amino] benzylidene]-2-phenyl- $$$$ 126727 CML DOM 06261508302D 29 33 0 0 0 0 0 0 0 0999 V2000 -0.7500 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7406 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6469 -9.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 -2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 -2.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2324 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1551 -9.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2570 -7.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -4.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 29 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 2 0 0 0 0 M END > 126727 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H22O7 > 398 > DESMETHOXY-B-PELTATIN-A METHYL ETHER > .beta.-Peltatin, 3'-demethoxy-O-methyl- $$$$ 136037 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.3224 0.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 3.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 3.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 2.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 -0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4746 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -1.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4746 -0.3705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 -0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5891 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 136037 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H16O5.C7H9N > 383 > AT 116, benzylamine salt > Antibiotic AT 116 benzylamine salt $$$$ 166381 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9219 8.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1028 7.7989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7728 9.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3633 9.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6614 7.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2519 6.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6933 7.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3314 9.3380 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 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 M END > 166381 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H25N3O2S > 384 > 9H-Thioxanthen-9-one, 4-(hydroxymethyl)-1-[[2-(4-methyl-1-piperazinyl)ethyl]amino]- $$$$ 169600 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 0.9240 -10.3995 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 -10.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -10.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -10.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -11.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 -10.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 169600 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H23BrO4 > 395 > 1-Phenanthrenecarboxylic acid, 10-bromo-1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-9-oxo-, methyl ester $$$$ 172946 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.9141 -3.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 3.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -2.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -0.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 2.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -3.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -4.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -4.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -6.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 4.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 4.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 28 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 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 6 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 172946 > September 2014 > DTP/NCI DIS export via PP > 7336-33-6 > Consistent with Molecular Formula > C21H23NO6 > 385 > 3-DESMETHYLCOLCHICINE > COLCHICINE,3-DESMETHYL > Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- > Colchicine, O(3)-demethyl- $$$$ 249992 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 3.6045 3.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8331 9.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5726 7.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 10.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 7.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 9.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 8.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 6.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 5.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 6.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 5.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 5.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 6.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5016 5.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5016 3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 3.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 3.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 9.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 7.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 11.1690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 11.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9803 10.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 10.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 12.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7636 12.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 26 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 249992 > September 2014 > DTP/NCI DIS export via PP > 51264-14-3 > Consistent with Molecular Formula > C21H19N3O3S > 393 > M-AMSA > M-AMSA > m-AMSA > Amsine > Amsidine > Amsacrine > 4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide > WLN: T C666 BNJ IMR BO1 DMSW1 > Methanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]- $$$$ 262665 CML DOM 06261508302D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.6833 5.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 5.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 4.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 8.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 4.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 5.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 8.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 7.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 5.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 9.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 8.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 10.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 9.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 8.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 8.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 9.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 10.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 9.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 5.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 10.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 11.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 12.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 13.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 13.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 11.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 262665 > September 2014 > DTP/NCI DIS export via PP > 32884-24-5 > Consistent with Molecular Formula > C24H19NO4 > 385 $$$$ 268986 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.1454 10.6850 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.7245 7.3523 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6920 11.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 11.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 11.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 9.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 9.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 8.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 9.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 8.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 8.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 7.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 7.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 6.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 6.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 5.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 4.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 4.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 2.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 6.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 6.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 7.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 11.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 15 2 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 25 1 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 268986 > September 2014 > DTP/NCI DIS export via PP > 1239-45-8 > Consistent with Molecular Formula > C21H20N3.Br > 394 > Dromilac > Homidium bromide > Ethydium bromide > Ethidium bromide > 2,7-Diamino-9-phenylphenanthridine ethobromide > 3,8-Diamino-5-ethyl-6-phenylphenanthridinium bromide > 2,7-Diamino-9-phenyl-10-ethylphenanthridinium bromide > 2,7-Diamino-10-ethyl-9-phenylphenanthridinium bromide > WLN: T B666 HKJ EJ H2 IR& LZ &E &9/26 > Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-, bromide > Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-, bromide $$$$ 281245 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.5300 -10.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -11.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -12.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -14.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -10.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -14.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -14.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -12.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -14.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -7.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -7.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -5.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 -5.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 -9.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -11.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -9.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -8.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -10.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -9.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -11.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -5.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 M END > 281245 > September 2014 > DTP/NCI DIS export via PP > 84173-29-5 > Consistent with Molecular Formula > C23H34O5 > 391 > BRL 2485 > BRL-2485 > COMPACTIN $$$$ 302358 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0024 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -5.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -5.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0591 -7.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8309 -7.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3309 -7.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -7.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -7.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -8.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 -9.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0809 -9.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -9.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8309 -10.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3309 -10.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0809 -9.0054 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6992 -7.7919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 -10.2189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -4.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -12.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 -10.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -11.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 -11.3814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -10.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 18 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 9 16 1 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 1 15 1 M END > 302358 > September 2014 > DTP/NCI DIS export via PP > 24372-73-4 > Inconsistent with Molecular Formula - Could not find formula fragment for H2O4S in C15H18NOS2.HO4S > C15H18NOS2.HO4S > 390 > Piperidinium, 1-[4-(4-methoxyphenyl)-1,3-dithiol-2-ylidene]-, sulfate (1:1) $$$$ 305884 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.9914 -12.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -7.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -6.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -8.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 -6.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -8.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -8.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -6.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -7.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -7.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -9.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 -10.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -9.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -9.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -10.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -11.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -11.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -12.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -12.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 -13.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 -9.2082 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6333 -6.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 -5.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 -4.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3718 -4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7481 -7.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -8.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 305884 > September 2014 > DTP/NCI DIS export via PP > 55435-65-9 > Consistent with Molecular Formula > C20H19N5O.ClH > 382 > Acodazole HCl > Acodazole > ACODAZOLE HCL > 1H-Imidazo[4,5-f]quinoline, acetamide deriv. > Acetamide, N-methyl-N-[4-[(7-methyl-1H-imidazo[4,5-f]quinolin-9-yl)amino]phenyl]-, monohydrochloride $$$$ 322069 CML DOM 06261508302D 26 26 0 0 0 0 0 0 0 0999 V2000 -3.1492 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 0.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -2.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 1.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1741 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2238 3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -3.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -4.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -0.7677 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 322069 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H29NO2.BrH > 396 $$$$ 371846 CML DOM 06261508302D 32 37 0 0 0 0 0 0 0 0999 V2000 -1.0164 5.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 7.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 4.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 7.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 4.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 5.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 8.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 5.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 8.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 7.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 4.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 3.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 5.3540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7008 6.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2827 7.5376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 9.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 8.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5245 8.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 10.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 9.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 11.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 11.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5562 12.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 12.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 13.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7130 13.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4995 14.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 5.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 7.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6563 15.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4427 16.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 29 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 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 9 10 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 371846 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H22N4O2 > 398 $$$$ 403148 CML DOM 06261508302D 31 35 0 0 0 0 0 0 0 0999 V2000 -4.8107 0.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 3.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 4.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -0.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -0.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 3.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 3.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -3.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 -3.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -3.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -3.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -5.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -6.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -3.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 8 3 1 6 0 0 0 13 4 1 1 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 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 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 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 M END > 403148 > September 2014 > DTP/NCI DIS export via PP > 19186-35-7 > Consistent with Molecular Formula > C22H22O7 > 398 > Anthricin > SILICICOLIN > Silicicolin > (-)-Anthricin > Deoxypodophyllotoxin > Desoxypodophyllotoxin > 4-Deoxypodophyllotoxin > (-)-Deoxypodophyllotoxin > (-)-Desoxypodophyllotoxin > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-,(5R,5aR,8aR)- > Podophyllotoxin, deoxy- > Podophyllotoxin, deoxy- > Podophyllotoxin, deoxy- $$$$ 603577 CML DOM 06261508302D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.1109 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 0.1132 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 1.2526 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2870 -1.3392 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1255 -0.0955 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 1.9641 1.1483 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.3693 -0.9340 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.3106 2.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 1.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -2.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M CHG 5 6 1 7 1 8 2 9 -1 10 -1 M END > 603577 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Cl(a9) connected atoms =[ Pt ] > C4H14Cl2N2PtSi > 384 > Platinum, dichloro[dimethylsilylenebis(methanamine)]-, (SP-4-2) $$$$ 623051 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 -10.9335 -10.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5436 -11.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6620 -12.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1702 -12.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4417 -10.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 -11.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 -8.8577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 -9.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 -10.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 -8.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -9.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 -8.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 -6.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -6.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0768 -6.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 -6.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -4.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 -5.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 -4.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -4.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -5.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -6.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -10.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -8.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -3.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -3.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 M END > 623051 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H11ClN2O5 > 383 $$$$ 623059 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 -17.0654 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3154 -6.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0654 -7.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5654 -7.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8154 -6.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0654 -4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8154 -3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3154 -3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8117 -2.3899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5981 -4.4918 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 623059 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H13ClN2O4S > 389 $$$$ 624169 CML DOM 06261508302D 19 18 0 0 0 0 0 0 0 0999 V2000 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 624169 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C12H20N2S4.2ClH > 393 $$$$ 69852 CML DOM 06261508302D 15 13 0 0 0 0 0 0 0 0999 V2000 -1.3995 -0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 2.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 5.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -0.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 69852 > September 2014 > DTP/NCI DIS export via PP > 306-67-2 > Consistent with Molecular Formula > C10H26N4.4ClH > 348 > Spermine hydrochloride > Spermine tetrahydrochloride > SPERMINE, TETRAHYDROCHLORIDE > N,N'-Bis(3-aminopropyl)-1,4-butanediamine tetrahydrochloride > 1,4-Butanediamino, N,N'-bis(3-aminopropyl), tetrahydrochloride > 1,4-Butanediamine, N,N'-bis(3-aminopropyl)-, tetrahydrochloride > 1,4-Butanediamine, N,N'-bis(3-aminopropyl)-, tetrahydrochloride $$$$ 329277 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 4.6270 3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 1.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 4.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 6.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 5.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 7.9582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 10.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 8.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 11.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 10.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 12.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 13.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 12.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 11.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 13.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 11.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 15.2895 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 12.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 13.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 12.2353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 3.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 6.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 26 2 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 M END > 329277 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H13Cl2N3O3 > 378 $$$$ 163443 CML DOM 06261508302D 30 34 0 0 0 0 0 0 0 0999 V2000 -8.9259 -7.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -3.7178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 2.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 -4.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 -5.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 -4.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3857 -5.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3894 -6.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -6.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4550 -6.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -6.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -4.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -5.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -4.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -6.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4587 -7.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -2.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 -8.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -2.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -2.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 M END > 163443 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H22N2O2 > 394 $$$$ 28002 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.1483 -9.2611 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 1 -1 19 1 M END > 28002 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H14N.Cl > 280 > Naphtho[2,1-b]quinolizinium, 7-methyl- chloride > Naphtho[2,1-b]quinolizinium, 7-methyl-, chloride $$$$ 634568 CML DOM 06261508302D 26 30 0 0 0 0 0 0 0 0999 V2000 -10.3065 5.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6055 4.7038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6055 3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3065 2.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0074 3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0074 4.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3065 6.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9045 2.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9045 5.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3065 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5808 5.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5808 2.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 3.4902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4376 -0.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 -0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0935 -3.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 634568 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H10N4O4S > 366 > Naphtho[2',3'-4,5]thiazole[2,3-g]purine-2,4,7,12-tetrone, 1,3-dimethyl- $$$$ 621486 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.8433 -7.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 26 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 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M CHG 6 7 1 8 -1 11 1 12 -1 26 1 27 -1 M END > 621486 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H17N3O5 > 379 > 2-Propen-1-one, 1-(1,4-dioxo-2,6,7-trimethylquinoxalin- 3-yl)-3-(2-nitrophenyl)- > Quinoxaline, 3-[3-(2-nitrophenyl)-1-oxo-2-propen-1-yl]-2,6,7-trimethyl-, 1,4-dioxide $$$$ 26040 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -15.7500 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7500 -4.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 26040 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H24ClNO > 342 > 1-Piperidineethanol, .alpha.-[p-(p-chlorostyryl)phenyl]- > 1-Piperidineethanol, .alpha.[4-[2-(4-chlorophenyl)ethenyl]phenyl]- $$$$ 146397 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 -13.8679 -5.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7498 -7.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -13.8679 -3.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7496 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 26 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 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > 146397 > September 2014 > DTP/NCI DIS export via PP > 13063-04-2 > Consistent with Molecular Formula > C21H18NO4.Cl > 384 > WLN: T G6 D6 C665 EK SO UO THJ E1 IO1 JO1 &G > [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride > Nitidine, chloride $$$$ 634473 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -12.0663 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -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 -9.4683 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 3.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 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 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 634473 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H19NO6 > 381 $$$$ 635321 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 3.5038 4.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 6.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 5.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 5.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 7.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 8.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 6.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 5.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 7.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 8.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 9.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 9.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 2.9834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 6.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2478 7.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5468 6.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5468 5.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2478 4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 5.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 9.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 8.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8783 9.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1388 10.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9897 11.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 10.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 635321 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H18ClNO3 > 392 $$$$ 635326 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -12.1939 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1939 -1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8949 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5958 -1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5958 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8949 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2876 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8949 -3.3631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.4929 1.1369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7793 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0663 6.1005 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -12.0663 7.6005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -13.3654 5.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 2 23 1 24 -1 M END > 635326 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H10Cl2N2O5 > 381 > 5,7-dichloro-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one $$$$ 635328 CML DOM 06261508302D 26 29 0 0 0 0 0 0 0 0999 V2000 -9.3911 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6047 -2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9750 -2.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1318 -4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 -5.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5479 -4.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4479 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.5021 -4.9538 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.7614 -6.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 -7.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -8.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -8.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 635328 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H13Cl2NO3 > 386 $$$$ 635435 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 8.5580 -10.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 -10.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -9.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -8.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 -7.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 -8.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 -5.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -6.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -4.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -4.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 -11.0218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4921 -4.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8036 -2.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6071 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2956 -6.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4106 -7.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8371 -7.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1485 -5.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0336 -4.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3611 -3.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1557 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 -6.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 -6.7983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -9.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 635435 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H18ClNO3 > 392 > 5-chloro-3-hydroxy-7-methyl-3-(2-oxo-1,2-diphenylethyl)-1,3-dihydro-2H-indol-2-one $$$$ 635438 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -8.6899 -7.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9889 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9889 -9.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -10.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -9.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -7.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -8.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -10.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2879 -7.3832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 -6.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -8.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -6.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -4.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -2.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -11.8832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -5.4197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5310 -6.9197 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8300 -4.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 2 23 1 24 -1 M END > 635438 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H10Cl2N2O5 > 381 $$$$ 644735 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 2.0490 3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.1423 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 4 1 1 13 1 14 -1 28 -1 M END > 644735 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H13N5O6 > 395 $$$$ 657456 CML DOM 06261508302D 24 27 0 0 0 0 0 0 0 0999 V2000 -6.8170 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7395 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 -3.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 -1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -4.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -1.1346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -1.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -2.0144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 0.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 2.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 4.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 4.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 3.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 5.6782 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 657456 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H11BrN4OS > 399 $$$$ 672425 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 10.2852 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5843 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8833 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2852 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5843 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8833 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1824 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1823 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8833 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5843 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1823 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 10.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8121 11.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8122 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 10.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 14 1 0 0 0 0 3 19 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 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 26 28 2 0 0 0 0 26 29 1 0 0 0 0 M CHG 2 26 1 27 -1 M END > 672425 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H14N2O4.HNO3 > 397 > 1,2-Benzo-8-(L-alanyl)-3-phenoxazone nitrate salt $$$$ 678917 CML DOM 06261508302D 27 28 0 0 0 0 0 0 0 0999 V2000 4.2721 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 5.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6644 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2625 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1668 4.5736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 678917 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H22N4O3.ClH > 391 > 1-Phenazinecarboxamide, N-[2-(dimethylamino)ethyl]- 6,9-dimethoxy-, monohydrochloride $$$$ 680509 CML DOM 06261508302D 27 28 0 0 0 0 0 0 0 0999 V2000 -4.0099 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -11.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -12.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -11.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -9.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 -8.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -7.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -8.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -6.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -4.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -3.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 -3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 -5.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -6.9767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -7.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -13.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -14.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -14.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 -13.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -14.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -15.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -16.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -15.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 -11.7468 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 680509 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H25N3O2.ClH > 388 $$$$ 684480 CML DOM 06261508302D 29 33 0 0 0 0 0 0 0 0999 V2000 0.7602 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -8.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -8.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -9.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -11.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -11.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -9.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -5.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -5.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -4.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 -5.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -6.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -12.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -12.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -13.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -15.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -15.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -13.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -16.4172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -9.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -8.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3617 -8.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 -9.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3617 -11.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -11.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 684480 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H17ClN2O > 397 > 7H-Pyrido[3,2-d][1]benzazepin-6-one, 2-(3-chlorophenyl)- 5,6-dihydro-4-phenyl- $$$$ 705330 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3255 9.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 7.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 9.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 9.9362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 8.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 7.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 7.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 9.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 10.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 6.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 5.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 6.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 5.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 3.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 3.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 3.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 5.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 4.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 3.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 10.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 12.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 12.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 12.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 10.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 9.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 705330 > September 2014 > DTP/NCI DIS export via PP > 207350-09-2 > Consistent with Molecular Formula > C21H23NO4S > 385 $$$$ 534 CML DOM 06261508302D 20 21 0 0 0 0 0 0 0 0999 V2000 6.5615 6.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 6.8971 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 8.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 6.1471 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3115 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3115 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5615 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5615 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3115 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 11 2 0 0 0 0 17 11 1 0 0 0 0 18 12 2 0 0 0 0 19 14 2 0 0 0 0 20 17 2 0 0 0 0 16 13 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 M END > 534 > September 2014 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - Missing or invalid elementType for atom : a6 .. Du > C16H12HgO2 > 437 > ACETOXYPHENANTHRYLMERCURY $$$$ 740 CML DOM 06261508302D 33 35 0 0 0 0 0 0 0 0999 V2000 -5.9462 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3384 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3384 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8336 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 6 1 0 0 0 0 2 10 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 6 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > 740 > September 2014 > DTP/NCI DIS export via PP > 59-05-2 > Consistent with Molecular Formula > C20H22N8O5 > 454 > Methotrexate > Trexall > Abitrexate > Mexate > Folex > Amethopterin > MTX > HDMTX > Methylaminopterin > Metatrexan > Methopterin > R 9985 > CL 14377 > EMT 25,299 > NCI-C04671 > METHOTREXATE > METHOTREXATE > WLN: T66 BN DN GN JNJ CZ EZ H1N1&R DVMYVQ2VQ > L-Glutamic acid, N-[4-[[2,4-diamino-6-pteridinyl)methyl]- methylamino]benzoyl]- > Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-, L-(+)- $$$$ 2186 CML DOM 06261508302D 32 35 0 0 0 0 0 0 0 0999 V2000 -9.6705 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1742 -3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6742 -3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9242 -4.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4570 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9242 -4.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1742 -5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6742 -5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3847 -7.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7232 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1712 -7.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2279 -9.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -5.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -5.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 -7.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8576 -10.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6441 -9.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9824 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3002 -2.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7008 -11.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 -6.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7232 -1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -6.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 -6.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -8.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 -4.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4415 -10.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2847 -11.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8118 -9.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 22 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 22 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > 2186 > September 2014 > DTP/NCI DIS export via PP > 125-20-2 > Consistent with Molecular Formula > C28H30O4 > 431 > Thymophthalein > Thymolphthalein > 1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]- > Phenolphthalein, 5',5''-diisopropyl-2',2''-dimethyl- $$$$ 2979 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5687 -3.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -4.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -4.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -5.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -5.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 -5.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7648 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -8.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -8.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7648 -8.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -8.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 -8.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -7.4181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -8.9181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -6.6681 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -4.6786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2158 -10.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -10.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -9.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -11.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -2.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 18 1 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 4 17 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 2979 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H30Cl4O2 > 444 > 7,8,8A,9-TETRACHLOROTETRADECAHYDRO-7-ISOPROPYL-1.BETA.,4A.BETA.-DIMETHYLPHENANTHRENE-1-CARBOXYLIC ACID $$$$ 4644 CML DOM 06261508302D 32 36 0 0 0 0 0 0 0 0999 V2000 0.0226 -4.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -3.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 -5.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -5.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -6.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -6.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -7.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -7.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -8.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -8.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -9.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 -9.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -9.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9776 -10.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -10.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -11.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6657 -11.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -11.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 -12.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7804 -12.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -13.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -8.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -13.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -9.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -9.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -6.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -5.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 M END > 4644 > September 2014 > DTP/NCI DIS export via PP > 473-98-3 > Consistent with Molecular Formula > C30H50O2 > 443 > Betulol > Trochol > BETULIN > Betulin > Betuline > Betulinol > Lup-20(30)-ene-3.beta.,28-diol > Lup-20(29)-ene-3,28-diol, (3.beta.)- > Lup-20(29)-ene-3.beta.,28-diol $$$$ 11930 CML DOM 06261508302D 21 21 0 0 0 0 0 0 0 0999 V2000 -4.2237 -13.8046 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -9.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -11.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -11.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -12.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -7.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -5.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -4.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -7.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -5.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -7.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -7.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 -7.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4199 -7.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 -5.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -1.4296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -9.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 11930 > September 2014 > DTP/NCI DIS export via PP > 6329-82-4 > Consistent with Molecular Formula > C17H20INO.ClH > 418 $$$$ 19857 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 12.0000 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7010 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2990 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2990 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7010 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -2.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 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 23 24 1 0 0 0 0 25 26 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 > 19857 > September 2014 > DTP/NCI DIS export via PP > 67-98-1 > Consistent with Molecular Formula > C27H33NO3 > 420 > MER 25 > Ethanoxytriphetol > Ethamoxytriphetol > (p-2-Diethylaminoethoxyphenyl)-1-phenyl-2-p-anisylethanol > 1-[4-(2-Diethylaminoethoxy)phenyl]-1-phenyl-2-(p-anisyl)ethanol > 1-[p-[2-(Diethylamino)ethoxy]phenyl]-1-phenyl-2-(p-methoxyphenyl)ethanol > WLN: 2N2&2OR DXQR&1R DO1 > Benzeneethanol, .alpha.-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-.alpha.-phenyl- > Ethanol, 1-[p-[2-(diethylamino)ethoxy]phenyl]-2-(p-methoxyphenyl)-1-phenyl- $$$$ 24048 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -9.5617 -1.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -5.0264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0253 -3.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1436 -4.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6518 -4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0417 -5.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4518 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7509 -2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0499 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9234 -7.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0253 -5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4518 -5.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0499 -5.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7509 -5.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -3.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 -6.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -6.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6785 -9.4580 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -6.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6682 -4.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 -7.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -7.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 20 2 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 24048 > September 2014 > DTP/NCI DIS export via PP > 5459-47-2 > Consistent with Molecular Formula > C21H18N2O.HI > 442 $$$$ 24818 CML DOM 06261508302D 32 36 0 0 0 0 0 0 0 0999 V2000 4.2696 -0.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 1.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3587 2.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 6.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7816 6.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9952 3.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 5.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 5.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3550 6.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 3.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 2.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3550 4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7449 2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7816 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 0.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6266 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1184 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8982 -1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3900 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7963 -2.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0999 6.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2717 -2.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6616 -3.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4919 0.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1020 1.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 13 3 1 1 0 0 0 8 4 1 6 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 6 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 6 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 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 > 24818 > September 2014 > DTP/NCI DIS export via PP > 518-28-5 > Consistent with Molecular Formula > C22H22O8 > 414 > PODOPHYLLOTOXIN > PODOPHYLLOTOXIN > Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl-, .gamma.-lactone > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]- > Podophyllotoxin $$$$ 24819 CML DOM 06261508302D 32 36 0 0 0 0 0 0 0 0999 V2000 -8.0159 10.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 12.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 9.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 5.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 6.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 4.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 11.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 9.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 7.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 9.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 11.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 7.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 8.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 10.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 7.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 8.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0159 12.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 6.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 4.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 3.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1325 5.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5224 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6243 5.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2344 6.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 12.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 2.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8958 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 2.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 10 3 1 6 0 0 0 13 4 1 1 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 14 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 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 18 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 20 1 6 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 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 > 24819 > September 2014 > DTP/NCI DIS export via PP > 518-29-6 > Consistent with Molecular Formula > C22H22O8 > 414 > PELTATIN B > PELTATIN B > .beta.-Peltatin > .beta.-Peltatin A > Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, .gamma.-lactone > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]- > .alpha.-Peltalin A $$$$ 33410 CML DOM 06261508302D 34 37 0 0 0 0 0 0 0 0999 V2000 3.5170 -9.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -5.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -5.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6398 -5.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6031 -7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 -7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 -8.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -7.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -8.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -7.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -9.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -10.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -9.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -11.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -12.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -13.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -14.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -13.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -12.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9546 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 33 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 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 6 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 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 1 0 0 0 0 33 34 1 0 0 0 0 M END > 33410 > September 2014 > DTP/NCI DIS export via PP > 63989-75-3 > Consistent with Molecular Formula > C27H27NO6 > 462 > N-BENZOYL-DEACETYLCOLCHICINE > COLCHICINE, N-BENZOYL-DEACETYL > Colchicinic acid, N-benzoyltrimethyl-, methyl ether > Benzamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- $$$$ 35489 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 10.0442 -6.7500 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 35489 > September 2014 > DTP/NCI DIS export via PP > 7401-24-3 > Consistent with Molecular Formula > C25H18NO.I > 475 $$$$ 35949 CML DOM 06261508302D 36 41 0 0 0 0 0 0 0 0999 V2000 -3.8552 4.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 3.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -3.8077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 -4.0182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -2.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -1.0392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 5.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 5.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 3.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 4.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 2.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 3.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7584 1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 2.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -2.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -2.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 -4.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 -4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -2.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 -5.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6688 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 -5.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 4 36 2 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > 35949 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H27N3O2S > 470 $$$$ 39863 CML DOM 06261508302D 35 40 0 0 0 0 0 0 0 0999 V2000 -10.6384 -7.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3394 -9.2582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 -10.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 -7.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -5.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -7.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -4.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -4.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -5.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -4.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 -4.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -6.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -6.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 -6.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -7.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 -7.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7413 -6.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0403 -7.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3394 -6.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -8.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 -8.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0403 -8.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 -9.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7413 -9.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6384 -8.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9374 -9.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9374 -10.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2365 -11.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5355 -10.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5355 -9.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2365 -8.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 -5.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -3.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -2.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 2 22 1 0 0 0 0 21 3 1 6 0 0 0 14 4 1 6 0 0 0 15 5 1 1 0 0 0 13 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 1 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 1 0 0 0 9 12 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 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 1 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 39863 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H36N2O > 417 $$$$ 40341 CML DOM 06261508302D 32 36 0 0 0 0 0 0 0 0999 V2000 -10.0173 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -12.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -8.1495 0.0000 Cl 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 -4.8211 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 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 -11.3163 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -8.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -10.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -10.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 1 21 2 0 0 0 0 2 29 2 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 16 1 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 24 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 27 30 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 31 32 1 0 0 0 0 M END > 40341 > September 2014 > DTP/NCI DIS export via PP > 6312-47-6 > Consistent with Molecular Formula > C24H16Cl2N2O4 > 467 > 1,4-Naphthoquinone, 2,2'-(1,4-piperazinediyl)bis[3-chloro- > 1,4-Naphthalenedione, 2,2'-(1,4-piperazinediyl)bis[3-chloro- $$$$ 40666 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 7.2839 2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 4.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 2.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8904 -2.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 0.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1902 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7721 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1986 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7721 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4122 -0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 -5.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3122 -6.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4122 -4.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 6.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 17 2 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 M END > 40666 > September 2014 > DTP/NCI DIS export via PP > 13153-25-8 > Consistent with Molecular Formula > C17H18ClN5O4S > 424 > PC 255 > NSC 40666 > 9H-Purine, 2-amino-6-(o-chlorobenzylthio)-9-.beta.-D-ribofuranosyl- > 9H-Purin-2-amine, 6-[[(2-chlorophenyl)methyl]thio]-9-.beta.-D-ribofuranosyl- > 9H-Purine, 2-amino-6-[(o-chlorobenzyl)thio]-9-.beta.-D-ribofuranosyl- $$$$ 43321 CML DOM 06261508302D 30 32 0 0 0 0 0 0 0 0999 V2000 -10.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5245 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 -4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0245 2.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2745 1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -6.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -4.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -4.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 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 25 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 18 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 20 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 23 24 2 0 0 0 0 27 30 1 0 0 0 0 M END > 43321 > September 2014 > DTP/NCI DIS export via PP > 155-58-8 > Consistent with Molecular Formula > C21H24O9 > 420 > Ponticin > RHAPONTIN > Rhaponticin > RHAPONTICINE > Rhapontigenin, 3-.beta.-D-glucopyranoside > Glucopyranoside, rhapontigenin-3, .beta.-D- > .beta.-D-Glucopyranoside, 3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl > Rhapontin $$$$ 47438 CML DOM 06261508302D 32 35 0 0 0 0 0 0 0 0999 V2000 -3.9403 2.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 6.8431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 9.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 8.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 12.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 11.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 10.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 10.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 9.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 10.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 9.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 8.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 8.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 6.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 6.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 5.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 5.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 3.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 5.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 9.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 7.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 4.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 12.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 13.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 12.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 14.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 13.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 13.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 14.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 11.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 12 2 1 6 0 0 0 13 3 1 1 0 0 0 11 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 1 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 1 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 1 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 6 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 47438 > September 2014 > DTP/NCI DIS export via PP > 3801-06-7 > Consistent with Molecular Formula > C24H31FO5 > 419 > U 17323 > U-17323 > Oxylone acetate > Fluorometholone acetate > Progesterone, 1-dehydro-9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-,17-acetate > Pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6.alpha.,11.beta.)- > Pregna-1,4-diene-3,20-dione, 9-fluoro-11.beta.,17-dihydroxy-6.alpha.-methyl-, 17-acetate $$$$ 48151 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 8.1692 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7673 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7674 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0664 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 -10.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3654 -9.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8164 -7.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END > 48151 > September 2014 > DTP/NCI DIS export via PP > 4660-54-2 > Consistent with Molecular Formula > C28H41NO2 > 424 $$$$ 51812 CML DOM 06261508302D 33 35 0 0 0 0 0 0 0 0999 V2000 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 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 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 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 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 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 5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 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 9.8433 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 0.0000 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 12.4413 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 9 2 1 6 0 0 0 6 3 1 6 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 6 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 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 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 6 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 51812 > September 2014 > DTP/NCI DIS export via PP > 6625-20-3 > Consistent with Molecular Formula > C21H22N2O7.ClH > 451 > Sancycline > GS 2147 > FDA 0129 > BONOMYCIN > SANCYCLINE > Bonomycin hydrochloride > Sancycline hydrochloride > 2-Naphthacenecarboxamide, 4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, hydrochloride > 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, monohydrochloride, [4S-(4.alpha.,4a.alpha.,5a.alpha.,12a.alpha.)]- $$$$ 56737 CML DOM 06261508302D 31 32 0 0 0 0 0 0 0 0999 V2000 -1.3588 -4.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -4.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -4.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -6.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -6.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -7.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1819 -6.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6949 -4.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7046 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7405 -5.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7307 -3.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2535 -3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2893 -2.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8024 -1.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1916 -7.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7144 -7.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7502 -6.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3407 -7.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0802 -8.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1916 -6.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7821 -6.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4521 -4.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1530 -4.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1530 -2.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8540 -4.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8540 -6.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5550 -4.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -4.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 -4.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -8.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -9.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 M END > 56737 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H26N4O4S > 443 > Propionic acid, 2,2'-thiodi-, bis[(m-methoxybenzylidene)hydrazide] > Propanoic acid, 2,2'-thiobis-, bis[[(3-methoxyphenyl)methylene]hydrazide] $$$$ 66300 CML DOM 06261508302D 28 27 0 0 0 0 0 0 0 0999 V2000 5.3637 8.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 12.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 11.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 11.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 10.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 10.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 9.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 9.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 8.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 7.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 7.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 14.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 12.5969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 13.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 11.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 13.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9618 12.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9618 11.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2608 10.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2608 8.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9618 8.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9618 6.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3713 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 8.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 8.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 10.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 10.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 11.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 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 21 24 1 0 0 0 0 22 23 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 66300 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C10H14O4S.C9H20N4 > 415 > Benzenesulfonic acid, 4-hydroxy-2-methyl-5-(1-methylethyl)-, compd. with 2-(2-ethylhexylidene)hydrazinecarboximidamide (1:1) $$$$ 67580 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 -4.8211 -12.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -12.6495 0.0000 O 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 -0.9240 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 67580 > September 2014 > DTP/NCI DIS export via PP > 6965-36-2 > Consistent with Molecular Formula > C22H24O9 > 432 $$$$ 67690 CML DOM 06261508302D 31 35 0 0 0 0 0 0 0 0999 V2000 0.5212 -4.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -4.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -3.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 -3.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -5.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 -6.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -7.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -4.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 -6.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 -4.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -9.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -10.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -8.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 -11.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -10.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0195 -11.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0195 -12.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 -12.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -11.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 -9.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7204 -13.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 -10.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 -6.8987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 -8.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -9.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -13.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -15.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -12.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 26 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 17 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 67690 > September 2014 > DTP/NCI DIS export via PP > 6954-59-2 > Consistent with Molecular Formula > C27H19NO3 > 405 $$$$ 71300 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 -10.1178 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.7745 0.0000 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 -7.5197 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 71300 > September 2014 > DTP/NCI DIS export via PP > 70460-30-9 > Consistent with Molecular Formula > C21H22O8 > 402 $$$$ 71669 CML DOM 06261508302D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.9216 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -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 -4.9216 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -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 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -13.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -11.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -15.2745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -13.7745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -13.7745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -4.0245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 -3.4755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -6.0736 0.0000 F 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 4.1716 -7.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -14.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -14.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 71669 > September 2014 > DTP/NCI DIS export via PP > 1548-91-0 > Consistent with Molecular Formula > C19H14F6N4 > 412 $$$$ 73413 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 7.5073 6.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 7.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9545 9.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 10.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2150 8.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2845 11.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 12.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0659 7.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 9.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7259 11.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 7.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 5.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 7.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 8.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 10.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 5.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 7.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 10.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 8.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 11.5174 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4487 11.5174 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6987 12.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 3.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3264 5.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 6.3212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 7.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 6.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 4.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 1.0246 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 9 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 10 1 0 0 0 0 8 11 2 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 26 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 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 28 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 M CHG 3 23 1 24 -1 32 1 M END > 73413 > September 2014 > DTP/NCI DIS export via PP > 3618-58-4 > Consistent with Molecular Formula > C20H13N3O7S.Na > 462 > C.I. 15710 > Chrome Black S > Mordant Black 1 > Potting Black B > Hispacrom Black A > Diacromo Black AS > Eniacromo Black A > Diamond Black EAN > Magracrom Black AN > Eriochrome Black A > Apochrome Black NV > Apochrome Black WB > Chromazine Black A > Diamantine Black A > Fenakrom Black EAN > Chromogen Black VA > Chromocard Black A > Yodochrome Black AC > Acid Chrome Black C > Acid Chrome Black N > Acid Chrome Black S > Chrome Deep Black A > Chrome Fast Black A > Fast Chrome Black A > Pontachrome Black A > Solochrome Black AS > Solochrome Black VN > Sunchromine Black A > Chrome Fast Black AS > Omega Chrome Black P > Chromogene Black EAG > C.I. Mordant Black 1 > Superchrome Black BN > Acid Chrome Black An > Omega Chrome Black PA > Aizen Chrome Black AH > Tertrochrome Black GA > Diadem Chrome Black A > Shikiso Chrome Black A > Diadem Chrome Black PA > Mitsui Chrome Black AC > Chrome Printing Black M > Basolan Chrome Black VDC > Potting Chrome Black B-CP > Cibaphasol Chrome Black A > Symulon Chrome Blue Black AC > 1-Naphthalenesulfonic acid, 3-hydroxy-4-[(2-hydroxy-1-naphthalenyl)azo]-7-nitro-, monosodium salt > C.I. Mordant Black 1 > C.I. Mordant Black 1 > C.I. Mordant Black 1 > C.I. Mordant Black 1 $$$$ 84074 CML DOM 06261508302D 24 25 0 0 0 0 0 0 0 0999 V2000 0.2746 1.0246 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.9708 6.6227 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 3.9708 11.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 10.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 10.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 8.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 8.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 8.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 7.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 7.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 7.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 7.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 5.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 2.6194 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 84074 > September 2014 > DTP/NCI DIS export via PP > 3607-17-8 > Consistent with Molecular Formula > C21H21BrP.Br > 464 > Phosphonium, (3-bromopropyl)triphenyl- bromide $$$$ 85561 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 3.8505 8.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 6.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 8.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6005 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 8.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 4.0116 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8409 5.1607 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3898 2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 5.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 9.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 10.8678 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.8768 7.1307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 8.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 7.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 5.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 9 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 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 12 26 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 14 27 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 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 M CHG 3 23 1 24 -1 28 1 M END > 85561 > September 2014 > DTP/NCI DIS export via PP > 518-88-7 > Consistent with Molecular Formula > C20H13N3O7S.Na > 462 > 3-hydroxy-4-((1-hydroxynaphthalen-2-yl)diazenyl)-7-nitronaphthalene-1-sulfonic acid, sodium sallt $$$$ 85700 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 12.4413 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 7.5000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 M CHG 2 15 1 26 -1 M END > 85700 > September 2014 > DTP/NCI DIS export via PP > 6759-89-3 > Consistent with Molecular Formula > C22H19N2O.I > 454 > Quinolinium, 2-[2-(8-hydroxy-5-quinolyl)vinyl]-1,6-methyl-, iodide $$$$ 90487 CML DOM 06261508302D 35 39 0 0 0 0 0 0 0 0999 V2000 3.6324 1.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 2.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9381 5.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2097 3.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7015 5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1281 5.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1281 3.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8198 4.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7015 3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3280 4.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 5.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 3.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5996 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 5.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 3.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 3.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 1.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 5.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7707 7.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8362 4.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1078 1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2380 7.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2417 8.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1650 4.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 6 0 0 0 15 2 1 6 0 0 0 10 3 1 1 0 0 0 8 4 1 6 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 6 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 6 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 1 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 30 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > 90487 > September 2014 > DTP/NCI DIS export via PP > 545-47-1 > Consistent with Molecular Formula > C30H50O > 427 > LUPEOL > Lupeol > Lupenol > Clerodol > Fagarsterol > Monogynol B > Fagarasterol > .beta.-Viscol > Triterpene lupeol > Lup-20(29)-en-3-ol, (3.beta.)- > Lup-20(29)-en-3.beta.-ol $$$$ 98904 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 -9.2205 4.2764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8501 3.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0069 2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2242 3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7242 3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4742 4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9742 4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4742 1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7242 3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9742 1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7242 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2242 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4742 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2242 -2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4742 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7242 -2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4742 1.8626 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.8922 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2041 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9850 -4.5386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -14.4850 -4.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9850 -6.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4850 -4.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9850 -3.0386 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 M CHG 2 17 1 28 -1 M END > 98904 > September 2014 > DTP/NCI DIS export via PP > 13896-99-6 > Consistent with Molecular Formula > C21H14NS.ClO4 > 412 > Thiazolo[3,2-f]phenanthridinium, 3-phenyl- perchlorate $$$$ 100856 CML DOM 06261508302D 27 28 0 0 0 0 0 0 0 0999 V2000 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 7.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 4.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 5.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 3.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 6.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 3.1921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0961 6.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 100856 > September 2014 > DTP/NCI DIS export via PP > 14937-58-7 > Consistent with Molecular Formula > C19H20N4O2.2ClH > 409 $$$$ 104129 CML DOM 06261508302D 29 30 0 0 0 0 0 0 0 0999 V2000 11.1484 5.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 1.6613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 -0.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5574 -2.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8564 -0.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5574 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 6.9593 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 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 10.8564 -2.1962 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 7.1803 5.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5898 6.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0689 3.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7389 5.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4784 3.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3331 3.4154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7811 -1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7453 -3.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5574 1.5538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1554 -2.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 28 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 25 1 0 0 0 0 13 29 1 0 0 0 0 14 26 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 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 104129 > September 2014 > DTP/NCI DIS export via PP > 15986-25-1 > Consistent with Molecular Formula > C21H25Cl2N5.ClH > 455 > s-Triazine, 4,6-diamino-1-[p-[4-(2,4-dichlorophenyl)butyl]phenyl]-1,2-dihydro-2,2-dimethyl-, monohydrochloride $$$$ 106997 CML DOM 06261508302D 31 29 0 0 0 0 0 0 0 0999 V2000 -4.0119 -18.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 -18.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -9.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -8.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -8.4489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -9.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 -11.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -20.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 -18.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -17.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -18.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -20.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 -20.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 -17.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 -16.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -14.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 -13.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -12.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -11.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -9.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -8.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -7.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -8.4489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 -9.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -11.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 -11.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -3.3532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -4.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -4.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -2.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 M END > 106997 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H36N2O5.1/2H2O4S > 422 > U 26146D > LIPOXAMYCIN > Lipoxamycin, sulfate (salt) $$$$ 109444 CML DOM 06261508302D 30 33 0 0 0 0 0 0 0 0999 V2000 -11.4689 -1.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8708 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8708 -1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 -1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1699 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1699 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4689 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7679 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7679 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -0.2445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.1699 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4689 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7679 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7679 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4689 2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1699 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 -6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8708 -6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8708 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 30 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 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 109444 > September 2014 > DTP/NCI DIS export via PP > 14509-96-7 > Consistent with Molecular Formula > C27H34N2.ClH > 423 > Lobinaline, monohydrochloride $$$$ 113090 CML DOM 06261508302D 33 37 0 0 0 0 0 0 0 0999 V2000 2.8897 3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 -0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 -3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 -3.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -4.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -4.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 4.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 5.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 1.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 28 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 113090 > September 2014 > DTP/NCI DIS export via PP > 472-15-1 > Consistent with Molecular Formula > C30H48O3 > 457 > Mairin > Betulic acid > Betulinic acid > Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3.beta.)- > Lup-20(29)-en-28-oic acid, 3.beta.-hydroxy- $$$$ 138429 CML DOM 06261508302D 32 33 0 0 0 0 0 0 0 0999 V2000 3.1235 -11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 -10.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -7.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -8.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -14.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -15.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -16.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 -12.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -12.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -10.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4588 -11.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -10.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -11.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 -9.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3055 -7.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 -6.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -11.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -12.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4553 -13.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 138429 > September 2014 > DTP/NCI DIS export via PP > 34409-15-9 > Consistent with Molecular Formula > C21H31N3O8 > 453 > 2(1H)-Pyrimidinone, 4-amino-1-[2,3,5-tris-O-(1-oxobutyl)-.beta.-D-arabinofuranosyl]- > Cytosine, 1-.beta.-D-arabinofuranosyl-, 2',3',5'-tributyrate $$$$ 138925 CML DOM 06261508302D 45 47 0 0 0 0 0 0 0 0999 V2000 5.4707 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 12.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 11.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2937 13.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3058 12.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 14.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 13.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 9.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 6.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7477 11.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6316 14.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 8.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 10.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 10.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 7.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 11.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 9.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 6.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 8.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 10.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 5.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 7.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 9.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 16.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 5.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 7.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 14.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5525 9.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 12.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 12.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 10.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 3.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 5.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 6.4952 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 4 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 1 0 0 0 0 7 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 11 18 1 0 0 0 0 12 19 1 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 19 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 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 26 28 1 0 0 0 0 10 32 1 0 0 0 0 13 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 138925 > September 2014 > DTP/NCI DIS export via PP > 25546-65-0 > Consistent with Molecular Formula > C17H34N4O10 > 454 > SF 733 > Bu 1709 > Ribastamin > Vistamycin > VISTAMYCIN > RIBOSTAMYCIN > Ribostamycin > Antibiotic SF 733 > O-2,6-Diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1.fwdarw.4)-O-[.beta.-D-ribofuranosyl-(1.fwdarw.5)]-2-deoxystreptamine > D-Streptamine, O-2,6-diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1.fwdarw.4)-O-[.beta.-D-ribofuranosyl-(1.fwdarw.5)]-2-deoxy- > D-Streptamine, O-2,6-diamino-2,6-dideoxy-.alpha.-D-glucopyranosyl-(1.fwdarw.4)-O-[.beta.-D-ribofuranosyl-(1.fwdarw.5)]-2-deoxy- $$$$ 142982 CML DOM 06261508302D 30 31 0 0 0 0 0 0 0 0999 V2000 -2.4241 -10.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -14.6987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -11.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -12.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -12.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -11.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -12.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 -11.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -12.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -13.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -13.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -13.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -13.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -14.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 -14.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -10.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -16.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -9.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -16.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -7.1987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -7.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -4.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -4.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -2.7992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 11 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 M END > 142982 > September 2014 > DTP/NCI DIS export via PP > 23255-93-8 > Consistent with Molecular Formula > C20H24N2O2S.CH4O3S > 453 > Hycanthone mesylate > Hycanthone methane sulfate > Hycanthone monomethanesulfonate > 9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-, monomethanesulfonate (salt) > Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-, monomethanesulfonate (salt) > Hycanthone methanesulfonate $$$$ 149765 CML DOM 06261508302D 24 24 0 0 0 0 0 0 0 0999 V2000 -7.1718 1.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4708 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4708 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1718 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0756 4.6899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.9265 3.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5170 4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3679 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3679 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6670 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 5.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 3.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -0.7499 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -0.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -2.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -0.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 M END > 149765 > September 2014 > DTP/NCI DIS export via PP > 63-45-6 > Consistent with Molecular Formula > C15H21N3O.2H3O4P > 455 > Primaquine phosphate > Primaquine diphosphate > 1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-, phosphate (1:2) > Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-, phosphate (1:2) $$$$ 167410 CML DOM 06261508302D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 M END > 167410 > September 2014 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - Missing or invalid elementType for atom : a11 .. Du > C21H20O11 > 448 > 4H-1-Benzopyran-4-one, 3-[(deoxyhexosyl)oxy]-2-(3,4-dihydroxyphenyl)-6,8-dihdroxy- $$$$ 168597 CML DOM 06261508302D 14 13 0 0 0 0 0 0 0 0999 V2000 -7.6154 -5.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -5.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -5.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -5.2628 0.0000 Pb 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -6.5618 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -6.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -6.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -6.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -7.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -9.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -7.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -9.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 M END > 168597 > September 2014 > DTP/NCI DIS export via PP > 13302-14-2 > No Comparision - Unparameterized Atom - Pb(a6) connected atoms =[ C C Cl C ] > C12H27ClPb > 414 > Tributylchlorolead > Tributyllead chloride > Plumbane, chlorotributyl- > Lead, tributyl-, chloride > WLN: G-PB-4&4&4 > Plumbane, tributylchloro- > Plumbane, tributylchloro- $$$$ 170984 CML DOM 06261508302D 34 38 0 0 0 0 0 0 0 0999 V2000 -3.0222 -7.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 -6.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 -5.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -5.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7974 -0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4984 1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9003 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4984 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0965 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7974 2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9003 -4.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4984 -4.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4051 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0032 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6013 -0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9003 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3022 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4984 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1993 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0965 1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1993 -4.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -4.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 -4.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4051 -1.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1993 -0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1061 -2.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0032 -0.4090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 -0.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3955 2.5910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.1993 -6.4090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 9 2 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 20 2 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 21 2 0 0 0 0 9 22 1 0 0 0 0 10 22 2 0 0 0 0 11 23 1 0 0 0 0 12 23 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 28 1 0 0 0 0 19 30 1 0 0 0 0 20 28 1 0 0 0 0 21 28 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 M END > 170984 > September 2014 > DTP/NCI DIS export via PP > 2062-78-4 > Consistent with Molecular Formula > C28H29F2N3O > 462 > Pimozide > Orap > R 6238 > Opiran > McN-JR-6238 > McN-JR 6238 > 1-[1-[4,4-Bis(p-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone > 1-[4,4-Bis(p-fluorophenyl)butyl]-4-(2-oxo-1-benzimidazolinyl)piperidine > WLN: T56 BMVNJ D- DT6NTJ A3YR DF&R DF > 2H-Benzimidazol-2-one, 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro- > 2-Benzimidazolinone, 1-[1-[4,4-bis(p-fluorophenyl)butyl]-4-piperidyl]- $$$$ 173904 CML DOM 06261508302D 31 32 0 0 0 0 0 0 0 0999 V2000 -4.1716 10.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 N 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 -0.2745 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 29 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 2 0 0 0 0 M END > 173904 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H29ClN2O4 > 445 > Carbamic acid, [1-[[[3-chloro-2-oxo-1-(phenylmethyl)propyl]amino]carbonyl]-3-methylbutyl]-, phenylmethyl ester $$$$ 174176 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.5735 -4.7745 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 174176 > September 2014 > DTP/NCI DIS export via PP > 56457-41-1 > Consistent with Molecular Formula > C13H18HgO2 > 407 > Mercury, (acetyloxy)(pentamethylphenyl)- $$$$ 183359 CML DOM 06261508302D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.1971 -7.5764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -6.1092 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -5.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -4.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -5.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -5.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -6.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -6.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -7.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -8.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -7.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5303 -9.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 -8.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 -7.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 -5.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -4.6534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -3.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -3.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -4.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -3.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -2.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 -7.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 183359 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H29NO2S2Sn > 462 > 1,3,2-Thiazastannolidine, 2,2-dibutyl-3-[(4-methylphenyl)sulfonyl]- $$$$ 196524 CML DOM 06261508302D 31 34 0 0 0 0 0 0 0 0999 V2000 4.6471 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 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 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 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 7.2452 6.7500 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 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 5.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1326 2.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 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 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 196524 > September 2014 > DTP/NCI DIS export via PP > 21288-60-8 > Consistent with Molecular Formula > C22H20O9 > 428 > e-Rhodomycinone > RHODOMYCINONE, E- > .epsilon.-Rhodomycinone $$$$ 211489 CML DOM 06261508302D 34 39 0 0 0 0 0 0 0 0999 V2000 -11.7769 5.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7769 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1660 12.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0641 10.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7769 9.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7769 8.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4779 10.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4778 7.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 9.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4778 6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 8.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 5.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 3.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4778 3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7769 3.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0759 3.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3749 3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6740 3.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8798 3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 3.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8797 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6740 1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0759 1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4778 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3749 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6742 12.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 3.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 27 2 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 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 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 211489 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H20O7 > 456 $$$$ 256927 CML DOM 06261508302D 17 16 0 0 0 0 0 0 0 0999 V2000 -2.2231 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 8 14 1 0 0 0 0 7 15 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 M END > 256927 > September 2014 > DTP/NCI DIS export via PP > 62928-11-4 > Inconsistent with Molecular Formula - Could not find formula fragment for C6H18Cl2N2O2Pt in C6H20Cl2N2O2Pt > C6H20Cl2N2O2Pt > 418 > Iproplatin > CHIP > IPROPLATIN > ab-Dichloro-ce-dihydroxy-df-bis(isopropylamine)platinum > Platinum, dichlorodihydroxybis(2-propanamine)-, (oc-6-33)- > 2-Propanamine, platinum complex > Platinum, dichlorodihydroxybis(2-propanamine)-, (OC-6-33)- $$$$ 265473 CML DOM 06261508302D 32 32 0 0 0 0 0 0 0 0999 V2000 -14.1324 -5.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2497 -3.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1422 -6.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1064 -7.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 -5.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2236 -6.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7106 -7.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6747 -8.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -6.8171 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.2138 -4.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7008 -5.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6650 -7.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6552 -5.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6911 -4.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1519 -8.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2333 -7.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 -6.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 -9.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -10.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 -9.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -7.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -10.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 -5.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -5.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 -3.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 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 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 31 32 1 0 0 0 0 M END > 265473 > September 2014 > DTP/NCI DIS export via PP > 61786-74-1 > Consistent with Molecular Formula > C21H35N3O4S > 426 > 2-Propenamide, N-[2-(decylthio)-1-(hydroxymethyl)ethyl]-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (E)-(.+-.)- $$$$ 267700 CML DOM 06261508302D 30 32 0 0 0 0 0 0 0 0999 V2000 -11.3626 -4.5223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8460 -0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4319 -0.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 -0.7107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -3.3088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.7892 -2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7892 -4.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6709 -5.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7892 -6.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3626 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3626 -6.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4810 -3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9810 -3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2310 -2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 -2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2310 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 -3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0027 -1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0595 0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4298 0.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8991 -0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9027 2.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.1162 3.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9594 4.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9684 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9721 2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5011 1.3816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0376 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 3.1201 0.0000 C 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 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 267700 > September 2014 > DTP/NCI DIS export via PP > 62523-06-2 > Consistent with Molecular Formula > C21H25Cl2N3O4 > 454 > Carbamic acid, ethyl-, [5-(3,4-dichlorophenyl)-2,3-dihydro-1H-pyrrolizine-6,7-diyl]bis(methylene) ester $$$$ 267712 CML DOM 06261508302D 33 38 0 0 0 0 0 0 0 0999 V2000 -1.0883 4.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 7.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 4.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 7.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 7.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 4.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 7.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 7.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 9.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 4.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 7.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 10.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 9.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 7.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6539 13.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1904 12.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6159 6.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 9.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1211 14.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5847 15.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1941 11.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1248 13.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 7.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6123 8.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 11.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 8.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4608 10.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 30 1 0 0 0 0 1 31 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 27 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 267712 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H36O5 > 453 > RESIBUFOGENIN, METHACRYLATE DERIV $$$$ 273829 CML DOM 06261508302D 33 36 0 0 0 0 0 0 0 0999 V2000 -4.6471 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 21.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 20.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 20.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 20.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 21.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 11.2500 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 -5.9462 12.0000 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 -4.6471 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 12 23 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 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 33 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 31 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 M END > 273829 > September 2014 > DTP/NCI DIS export via PP > 75919-74-3 > Consistent with Molecular Formula > C27H34N6 > 443 > 4,7-Quinolinediamine, N4,N4'-1,7-heptanediylbis[2-methyl- > N,N'-Bis(2-methyl-7-amino-4-quinolinyl)-1,7-heptanediamine > 4,7-Quinolinediamine, N(4),N(4')-1,7-heptanediylbis(2-methyl- > 4,7-Quinolinediamine, N(4),N(4')-1,7-heptanediylbis[2-methyl- $$$$ 282880 CML DOM 06261508302D 29 28 0 0 0 0 0 0 0 0999 V2000 -4.9486 -4.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -2.7721 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 -2.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -3.5221 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4486 -1.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 1.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.4486 -4.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1986 -2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6986 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1986 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1986 -2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6986 -2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6986 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1986 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.4486 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.1986 -2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9486 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1986 2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 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 25 26 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > 282880 > September 2014 > DTP/NCI DIS export via PP > 65956-63-0 > Consistent with Molecular Formula > C23H50NO4P > 436 > D 19391 > Octadecylphosphocholine > Octadecylphosphorylcholine > Ethanaminium, 2-[[hydroxy(octadecyloxy)phosphinyl]oxy]-N,N,N-trimethyl-, inner salt $$$$ 292663 CML DOM 06261508302D 32 33 0 0 0 0 0 0 0 0999 V2000 6.3139 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 2.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9120 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9120 3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9120 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6001 5.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 5.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 6.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 -3.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5101 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5101 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8091 1.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9582 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6977 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3677 0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5101 -3.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 -2.8753 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 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 15 17 1 0 0 0 0 23 25 1 0 0 0 0 22 31 1 0 0 0 0 26 32 1 0 0 0 0 M END > 292663 > September 2014 > DTP/NCI DIS export via PP > 66922-25-6 > Consistent with Molecular Formula > C22H30O8 > 422 > EUPACURVIN > Eupacurvin > Eurecurvin > Butanoic acid, 2-methyl-, 7-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-9-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester $$$$ 293015 CML DOM 06261508302D 29 30 0 0 0 0 0 0 0 0999 V2000 2.0490 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 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 5.9462 7.5000 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 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 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 0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 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 7.2452 10.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 293015 > September 2014 > DTP/NCI DIS export via PP > 87626-57-1 > Consistent with Molecular Formula > C23H25NO4.ClH > 416 > 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester,hydrochloride $$$$ 311153 CML DOM 06261508302D 33 36 0 0 0 0 0 0 0 0999 V2000 1.1521 10.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 8.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 9.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 7.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 8.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 7.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 6.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 4.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 6.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 8.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 6.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 8.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 6.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 8.0684 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8768 11.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 10.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8768 12.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 11.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5778 13.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 12.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 4.3996 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5420 11.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 10.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1758 8.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1758 10.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 25 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M CHG 2 18 1 25 -1 M END > 311153 > September 2014 > DTP/NCI DIS export via PP > 81531-60-4 > Consistent with Molecular Formula > C24H28N3O.C2H3O2 > 434 > 9-Hydroxy-2-(2-piperidinylethyl)ellipticinium acetate > 6H-Pyrido[4,3-b]carbazolium, 9-hydroxy-5,11-dimethyl-2-[2-(1-piperidinyl)ethyl]-, acetate $$$$ 329696 CML DOM 06261508302D 30 32 0 0 0 0 0 0 0 0999 V2000 7.6252 0.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7742 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5138 -1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1838 0.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6628 -2.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3508 2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4024 -4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3508 5.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6251 5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8143 1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2325 3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 0.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7325 3.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 2.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 6.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 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 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 2 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 21 26 1 0 0 0 0 21 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 14 17 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 M END > 329696 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H30O7 > 418 > HM-9-AO $$$$ 330515 CML DOM 06261508302D 30 32 0 0 0 0 0 0 0 0999 V2000 -5.4453 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8918 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 -5.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3132 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9033 -7.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0782 -4.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5299 -6.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3159 -3.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3388 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9319 -1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2776 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 -2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8516 -1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5117 -4.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2520 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8918 -2.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2776 -2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 -5.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6779 -3.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1908 -3.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8918 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4734 -5.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -5.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7391 -1.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0933 -6.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5911 -4.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6167 -4.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6692 -6.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 14 25 1 0 0 0 0 15 20 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 24 30 1 0 0 0 0 M END > 330515 > September 2014 > DTP/NCI DIS export via PP > 69363-14-0 > Consistent with Molecular Formula > C23H30O6 > 402 > SCHISANHENOL $$$$ 331757 CML DOM 06261508302D 30 31 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 6.7500 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 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 N 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 12.4413 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 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 17.6375 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1938 8.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 331757 > September 2014 > DTP/NCI DIS export via PP > 81086-04-6 > Consistent with Molecular Formula > C24H28N2O3.ClH > 429 > 2-Anthracenecarboxamide, N-[4-(diethylamino)-1-methylbutyl]-9,10-dihydro-9,10-dioxo-, monohydrochloride $$$$ 337766 CML DOM 06261508302D 33 36 0 0 0 0 0 0 0 0999 V2000 4.9102 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 -7.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -4.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -7.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 -7.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 -4.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 -7.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1063 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1063 -7.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1064 -10.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1063 -2.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4054 -7.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4054 -4.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7044 -7.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7044 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7044 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7044 -10.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8612 -11.4964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7465 -0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8612 -1.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0747 -3.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0748 -9.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3866 -7.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3284 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0784 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0785 -10.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3285 -11.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 -9.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4054 -3.2546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4054 -9.2546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6483 -1.9164 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 30 2 0 0 0 0 11 32 1 0 0 0 0 12 29 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 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 M END > 337766 > September 2014 > DTP/NCI DIS export via PP > 71439-68-4 > Consistent with Molecular Formula > C22H22N8.2ClH > 471 > Bisantrene hydrochloride > CL 216942 > NSC 337766 > BISANTRENE HYDROCHLORIDE > 9,10-Anthracenedicarboxaldehyde, bis[(4,5-dihydro-1H-imidazol-2-yl)hydrazone], dihydrochloride > 9,10-Anthracenedicarboxaldehyde, bis(4,5-dihydro-1H-imidazol-2-ylhydrazone),dihydrochloride $$$$ 345081 CML DOM 06261508302D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.4013 4.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 2.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 7.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 4.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 8.5715 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 7.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 6.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 3.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 6.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 7.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 5.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 9.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 7.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 6.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 9.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 11.0879 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 10.7254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 9.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 8.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 10.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 9.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 11.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 345081 > September 2014 > DTP/NCI DIS export via PP > 88181-19-5 > Consistent with Molecular Formula > C15H15Cl2N2O5P > 405 $$$$ 349644 CML DOM 06261508302D 31 36 0 0 0 0 0 0 0 0999 V2000 -6.2652 -5.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2652 -11.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -5.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -9.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -3.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -7.8986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 -4.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -4.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -5.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -7.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -5.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -7.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2652 -7.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5643 -7.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -7.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -7.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5643 -9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2652 -10.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -10.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -10.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8633 -10.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1623 -9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8633 -7.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -12.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -11.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -11.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -13.1486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -7.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 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 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 18 23 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 20 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 29 30 3 0 0 0 0 M END > 349644 > September 2014 > DTP/NCI DIS export via PP > 82423-05-0 > Consistent with Molecular Formula > C22H26N4O5 > 426 > CYANOCYCLINE A > CYANOCYCLINE A (CHUGAI) > 4,6-Methano-5H-benz[h]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-7-carbonitrile, 1,2,3a,4,4a,6,7,9,10,13,13b,13c-dodecahydro-9-(hydroxymethyl)-11-methoxy-5,12-dimethyl-10,13-dioxo- $$$$ 351306 CML DOM 06261508302D 31 34 0 0 0 0 0 0 0 0999 V2000 -7.2452 15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 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 -0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 14.2500 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 -8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 9.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 27 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 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 22 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END > 351306 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H26N2O3S > 435 $$$$ 376248 CML DOM 06261508302D 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 > September 2014 > DTP/NCI DIS export via PP > 35290-22-3 > Consistent with Molecular Formula > C31H22O5 > 475 > NORDRACORUBIN > Nordracorubin $$$$ 374898 CML DOM 06261508302D 31 34 0 0 0 0 0 0 0 0999 V2000 1.5000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 3.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 2.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 3.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 3.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 22 24 2 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 31 1 0 0 0 0 M END > 374898 > September 2014 > DTP/NCI DIS export via PP > 523-67-1 > Consistent with Molecular Formula > C25H21N3O3 > 411 > Magon $$$$ 600300 CML DOM 06261508302D 19 18 0 0 0 0 0 0 0 0999 V2000 -2.0715 3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 2.5265 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 3.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 1.1995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6297 -0.1087 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 2.9380 0.6250 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.3635 -1.4170 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.3214 -0.8425 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5635 -2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -3.2727 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -4.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -4.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 2.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 0.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -0.8238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M CHG 5 6 1 7 2 8 -1 9 -1 10 1 M END > 600300 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Cl(a8) connected atoms =[ Pt ] > C8H26Cl2N2PtSi2 > 472 $$$$ 603578 CML DOM 06261508302D 16 16 0 0 0 0 0 0 0 0999 V2000 2.1090 4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 3.5262 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 4.8253 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1581 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 2.2272 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4081 3.5263 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 4.9528 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 6.8716 2.0997 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 7.7784 4.1364 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 7.7784 2.9161 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5.3976 6.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 5.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 1.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 M CHG 7 5 1 7 1 8 4 9 -1 10 -1 11 -1 12 -1 M END > 603578 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Pt(a8) connected atoms =[ N N Cl Cl Cl Cl ] > C4H14Cl4N2PtSi > 455 > Platinum, tetrachloro[dimethylsilylenebis(methanamine)]-, (OC-6-22) $$$$ 605583 CML DOM 06261508302D 27 26 0 0 0 0 0 0 0 0999 V2000 2.8659 1.2998 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -0.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 2.6433 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2094 0.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 -0.2148 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6292 -0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 -1.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5452 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 1.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 2.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 -0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9127 0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3021 -1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -2.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 605583 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H46NO4P > 408 > Miltefosin C > Choline, hexadecyl hydrogen phosphate, inner salt > 3,5-Dioxa-4-phosphaunacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, 4-oxide $$$$ 618261 CML DOM 06261508302D 29 32 0 0 0 0 0 0 0 0999 V2000 3.1484 11.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 10.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 11.1469 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5504 12.6469 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7487 10.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 8.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 8.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 8.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 10.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 11.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 10.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 8.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 8.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3446 11.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 10.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 8.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 8.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 6.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 6.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 7.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 6.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 8.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 5.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 5.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 4.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 3.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 4.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 5.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 3.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 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 M CHG 2 3 1 4 -1 M END > 618261 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H25NO8 > 407 > 2H-1-Benzopyran, 6-methoxy-3-nitro-2-[2,2,2',2'-tetramethyl (4,4'-bi-1,3-dioxolan)-5-yl]- $$$$ 620280 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.4837 1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -1.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -1.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -4.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9742 -4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -4.4616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2130 -5.2446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 2.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 3.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 3.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 4.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 4.0431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 2.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 6.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 4.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 0.8566 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 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 13 15 3 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 31 2 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 620280 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H24N6O > 412 > 1H-Pyrazole-3-one, 4-[[[4-[bis(2-cyanoethyl)amino]phenyl] methylene]amino]-2,3-dihydro-1,5-dimethyl-2-phenyl- $$$$ 622586 CML DOM 06261508302D 25 26 0 0 0 0 0 0 0 0999 V2000 -12.5177 -0.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3994 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1278 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0259 0.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4158 1.4472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.1442 -1.1367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6525 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6488 -2.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 0.0073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 0.3192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9606 -3.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3872 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6991 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5843 -6.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8962 -7.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3228 -8.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 -6.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 -2.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 0.0155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -2.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -3.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 622586 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H19N5OS4 > 414 $$$$ 623746 CML DOM 06261508302D 30 32 0 0 0 0 0 0 0 0999 V2000 -6.5153 -0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 -1.4855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5818 -2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 0.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -1.2537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 1.3341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 1.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0139 -0.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6915 2.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 2.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 2.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 3.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2626 -1.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0236 -2.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2847 -4.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 19 2 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 30 2 0 0 0 0 18 25 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 623746 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H20N2O6S2 > 449 $$$$ 624158 CML DOM 06261508302D 28 29 0 0 0 0 0 0 0 0999 V2000 -5.0954 1.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 -1.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -1.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -1.4189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 -2.3513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -3.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -1.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -3.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -2.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -3.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -5.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 -4.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.4812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 3.0325 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 4.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 1.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 3.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 5.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 5.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 4.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 5.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 2.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 2 0 0 0 0 17 2 1 6 0 0 0 3 4 1 1 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 624158 > September 2014 > DTP/NCI DIS export via PP > 111238-61-0 > Consistent with Molecular Formula > C18H20O4S4 > 429 > Benzenesulfonothioic acid, 4-methyl-,2-butene-1,4-diyl ester, (Z)- > Benzenethiosulfonic acid, 4-methyl-, 2-butene-1,4-diyl ester, (Z)- $$$$ 624206 CML DOM 06261508302D 24 23 0 0 0 0 0 0 0 0999 V2000 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 624206 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H32ClNS2.ClH > 411 $$$$ 624947 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -10.1178 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 Cl 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 -11.4168 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6130 4.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 624947 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H15Cl2N5O2 > 416 > Pyrimidine-5-carboxamide, N-(4-chlorophenyl)-4- [2-[(4-chlorophenyl)methylene]hydrazino]-1,2-dihydro- 6-methyl-2-oxo- $$$$ 626120 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 8.2255 -4.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4390 -4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6526 -4.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1890 -6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 -6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 -7.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -4.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 -5.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 -4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -5.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -6.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -6.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -4.7934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 -7.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5625 -7.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4390 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1400 -1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 0.4718 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 M END > 626120 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H22Cl2O5 > 413 > Methyl 3,5-di-O-(4-chlorobenzyl)-.alpha.-D-ribofuranoside $$$$ 627666 CML DOM 06261508302D 34 39 0 0 0 0 0 0 0 0999 V2000 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -10.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -7.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -5.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -7.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -8.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -9.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -10.8279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 C 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 -6.1202 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -14.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 -15.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5340 -13.6532 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 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 627666 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H22N2O5 > 454 > 1H-Benzo[de]-1,3-benzodioxolo[5,6]quinoline-6a- carbonitrile, 6-benzoyl-1,2-dimethoxy- $$$$ 629738 CML DOM 06261508302D 34 37 0 0 0 0 0 0 0 0999 V2000 3.3481 -19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -21.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -21.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 23 1 0 0 0 0 11 26 2 0 0 0 0 12 13 1 0 0 0 0 12 27 2 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 32 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 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 629738 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C30H32N2O2 > 453 > 1-Naphthalenecarboxamide, N,N'-1,8-(octanediyl)bis- $$$$ 634503 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 -12.4413 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -4.5000 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 -4.6471 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 3 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 23 24 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 M END > 634503 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H19ClN2O3 > 407 > Acetamide, .alpha.-(2-chloro-1,4-dihydro- 1,4-dioxonaphthalen-3-yl)-.alpha.-cyano- N-(2,6-diethylphenyl)- $$$$ 634926 CML DOM 06261508302D 32 37 0 0 0 0 0 0 0 0999 V2000 6.7949 -6.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 -7.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -8.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -8.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -7.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -6.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -5.5571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -5.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -5.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -7.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -8.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 -4.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 -5.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0936 -3.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 -4.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3278 -5.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 -3.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 -0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3265 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -10.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -11.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -12.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 -12.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3920 -11.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 -10.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3920 -8.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8920 -8.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6421 -10.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8921 -11.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 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 M END > 634926 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H21NOS > 432 $$$$ 634928 CML DOM 06261508302D 35 38 0 0 0 0 0 0 0 0999 V2000 -9.8433 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 33 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 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 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 M END > 634928 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H29N3O3 > 468 $$$$ 635312 CML DOM 06261508302D 28 31 0 0 0 0 0 0 0 0999 V2000 8.5580 -10.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 -10.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -9.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -8.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 -7.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 -8.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 -5.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -6.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -4.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -4.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -9.9428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 -11.0218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4921 -4.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8036 -2.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6071 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2956 -6.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4106 -7.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8371 -7.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1485 -5.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0336 -4.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3611 -3.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1557 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 -1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 -6.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 -6.7983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 635312 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H15Cl2NO3 > 412 > 5,7-dichloro-3-hydroxy-3-(2-oxo-1,2-diphenylethyl)-1,3-dihydro-2H-indol-2-one $$$$ 635366 CML DOM 06261508302D 26 29 0 0 0 0 0 0 0 0999 V2000 -16.6796 2.6595 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -15.1838 2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5330 4.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0372 4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1922 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8430 1.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3388 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7298 3.3296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7298 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1922 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2580 3.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9590 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9590 0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2580 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3960 -1.5033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9626 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8631 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 -1.3673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -2.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 -3.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 -2.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 635366 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H25ClN2S2 > 405 $$$$ 635436 CML DOM 06261508302D 24 26 0 0 0 0 0 0 0 0999 V2000 -8.6899 -7.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9889 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9889 -9.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -10.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -9.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -7.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -8.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -10.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 -6.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -8.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -6.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -4.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -2.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -5.8832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -11.8832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -6.9196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -2.4197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 M END > 635436 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H9Cl4NO3 > 405 $$$$ 635824 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 -15.0394 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -10.5000 0.0000 C 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 -13.7404 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -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 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -10.5000 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 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 635824 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H24N2O5 > 420 $$$$ 635833 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 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 11.1423 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 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 19 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 635833 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H20N2O5S > 412 $$$$ 637916 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 -3.5130 -16.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -15.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -14.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -14.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -15.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -16.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -18.0497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -19.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -20.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -21.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 -23.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -18.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -19.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -19.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -19.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -12.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -11.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -11.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -9.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 -9.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 -10.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -9.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -9.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -7.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -7.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -8.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -9.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -6.9469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -10.4736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3016 -11.9654 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8287 -9.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 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 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M CHG 2 30 1 31 -1 M END > 637916 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H16ClN5O4 > 450 $$$$ 637993 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4079 3.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 5.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -4.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9672 4.2279 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 20 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 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 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 M END > 637993 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H26N4O2.2ClH > 451 > 6H-Imidazo[4,5,1-de]acridin-6-one, 5-[2-(diethylamino) ethylamino]-8-methoxy-1-methyl-, dihydrochloride $$$$ 638634 CML DOM 06261508302D 31 34 0 0 0 0 0 0 0 0999 V2000 1.8481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.5000 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 -7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 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 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 638634 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H23NO2 > 406 > 4-Piperidinone, 3,5-bis(phenylmethylene)-1-(1-oxo-3-phenyl- 2-propenyl)- $$$$ 639828 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 8.5442 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 M END > 639828 > September 2014 > DTP/NCI DIS export via PP > 134742-26-0 > Consistent with Molecular Formula > C18H13BrClN5O3 > 463 > ANTINEOPLASTIC-639828 > Benzamide, 2-amino-N-[[[4-[(5-bromo-2-pyrimidinyl)oxy]- 3-chlorophenyl]amino]carbonyl]- $$$$ 640974 CML DOM 06261508302D 33 36 0 0 0 0 0 0 0 0999 V2000 9.0478 3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5114 5.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5077 6.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 5.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 4.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 6.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 5.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 4.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 8.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 8.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 8.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 10.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 11.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 12.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 13.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 12.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 11.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7240 10.4838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 8.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 10.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 8.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 6.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 8.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 8.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 6.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 6.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 8.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 8.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 10.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 11.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 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 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 31 32 1 0 0 0 0 32 33 3 0 0 0 0 M END > 640974 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H15FN2O5 > 442 $$$$ 641228 CML DOM 06261508302D 32 35 0 0 0 0 0 0 0 0999 V2000 -12.0528 -2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7538 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7538 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0528 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3519 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3519 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1557 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 0.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1557 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4548 -2.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 -2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -0.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 -2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -4.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -0.4548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.0528 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4548 0.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0702 -5.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6067 -6.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 -6.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 -5.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5374 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5411 -5.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0776 -7.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6104 -7.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 -7.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 22 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 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 641228 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H18FNO5 > 431 > 4-(2-fluorophenyl)-2,4-dioxo-3-(3-oxo-1,3-dihydroisobenzofuran-1-yl)-N-o-tolylbutanamide $$$$ 641253 CML DOM 06261508302D 34 37 0 0 0 0 0 0 0 0999 V2000 -11.3163 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -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 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 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 -7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -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 -10.0173 -11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -16.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -14.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 21 2 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 34 2 0 0 0 0 27 28 1 0 0 0 0 27 33 2 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 M END > 641253 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H17ClN2O5 > 473 $$$$ 641607 CML DOM 06261508302D 30 33 0 0 0 0 0 0 0 0999 V2000 1.1453 7.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 7.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 6.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 5.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 4.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 5.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 5.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 3.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 2.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 3.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 6.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 8.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 9.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 10.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 9.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 8.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 12.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 12.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 5.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 6.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 5.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4744 6.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4744 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 8.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7734 8.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0725 7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 3.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 30 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 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 641607 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H21NO5 > 403 $$$$ 642048 CML DOM 06261508302D 29 30 0 0 0 0 0 0 0 0999 V2000 6.1313 2.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 0.6556 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 1.8512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 4.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7133 2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 -2.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8860 -0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6360 -2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8860 -3.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 -2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8860 -0.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3735 -4.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8735 -4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6235 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1235 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8735 -4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1235 -5.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6235 -5.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8735 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3735 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6235 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8735 -6.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3735 -6.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6235 -8.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 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 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > 642048 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H25N3O3S2 > 432 $$$$ 643148 CML DOM 06261508302D 32 36 0 0 0 0 0 0 0 0999 V2000 6.6730 -7.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -7.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -9.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -10.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -9.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -7.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -5.5364 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3740 -4.7864 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9720 -4.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7970 -11.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 -12.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 -14.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0507 -14.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -13.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3007 -13.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0507 -14.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3007 -15.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -15.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 -15.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1089 -10.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -11.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -12.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -14.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -15.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -11.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -13.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -14.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -10.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -13.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -14.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -15.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -15.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 32 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 M CHG 2 7 1 8 -1 M END > 643148 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H15NO6 > 425 $$$$ 643351 CML DOM 06261508302D 29 32 0 0 0 0 0 0 0 0999 V2000 -7.6587 10.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 10.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4087 11.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4087 9.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6587 7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4086 6.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9086 6.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6587 7.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9087 9.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6586 5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9086 3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6586 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1075 2.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2704 1.2408 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -15.7799 -8.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.2799 -8.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0299 -10.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0299 -7.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7799 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0299 -4.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5299 -4.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7799 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5299 -7.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7799 -3.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5299 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7799 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1682 0.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3310 -0.5963 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.7193 0.8525 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 14 29 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 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 3 14 -1 28 -1 29 2 M END > 643351 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - O(a13) connected atoms =[ C Cu ] > C22H24CuN2O4 > 444 > p-Dimethylaminocinnamic acid, copper complex $$$$ 643599 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 3.5221 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 14.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 14.1495 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 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 5.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 7.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > 643599 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H23N3O3S > 434 $$$$ 647418 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 3.5492 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4463 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4463 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4463 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4463 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0444 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0444 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0444 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0444 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3434 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3434 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6425 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9415 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9415 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6425 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3434 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3434 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6424 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6424 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6425 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 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 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 647418 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H33N3O2.ClH > 456 $$$$ 648419 CML DOM 06261508302D 30 33 0 0 0 0 0 0 0 0999 V2000 -11.4321 2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7311 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7311 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4321 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1330 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1330 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4321 4.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7311 5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0301 2.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0301 -0.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3292 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3292 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8340 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5349 2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2359 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2359 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8340 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8340 -4.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1330 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1330 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -2.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 30 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 24 25 2 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 29 30 1 0 0 0 0 M END > 648419 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H22O6 > 406 $$$$ 650792 CML DOM 06261508302D 25 26 0 0 0 0 0 0 0 0999 V2000 -5.6923 7.6559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 7.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6265 7.8045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 7.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 8.4059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 9.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 10.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2773 9.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6264 10.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 10.8412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 9.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 10.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 9.9059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 6.1559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 4.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1923 6.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 6.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 650792 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C17H27NO2S5 > 438 > 1,4,7,10-Tetrathia-13-azacyclopentadecane, 13-[(4-methylphenyl)sulfonyl]- $$$$ 657298 CML DOM 06261508302D 30 31 0 0 0 0 0 0 0 0999 V2000 -6.7369 -10.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 -11.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -10.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 -9.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 -8.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -9.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 -7.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3978 -7.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4406 -12.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -13.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 -14.8689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.0331 -8.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0313 -6.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 -9.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6312 -8.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9312 -9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2293 -8.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5293 -9.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5311 -10.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2330 -11.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9330 -10.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -7.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -6.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -6.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 -5.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -4.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 -3.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 -5.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8311 -11.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 22 2 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 M END > 657298 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H31NO2.ClH > 426 > 2-Propen-1-one, 1-[1-ethyl-4-hydroxy- 4-[2-(4-methylphenyl)ethenyl]-3-piperidinyl]- 3-(4-methylphenyl)-, hydrochloride $$$$ 657446 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.6137 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 -2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 -3.2378 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3146 -4.7378 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0156 -2.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2481 -6.9567 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -7.5108 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6676 -4.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8811 -2.6277 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.8848 -3.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1348 -5.0415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2551 -3.1323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.0983 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6311 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0210 0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2131 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6396 -1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7544 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1809 -0.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4928 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3781 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9515 -2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 -3.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1487 -5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 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 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 4 7 1 8 -1 10 -1 13 1 M END > 657446 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H13N2O4S2.Cl > 433 > Thiazolo[2,3-b]thiazolium, 2,3-dihydro- 2-[(2-methoxyphenyl)methylene]- 5-(3-nitrophenyl)-3-oxo-, chloride $$$$ 657598 CML DOM 06261508302D 29 31 0 0 0 0 0 0 0 0999 V2000 -7.3095 -3.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -5.2582 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1892 -5.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3460 -7.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8132 -7.6720 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5632 -6.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9335 -5.7628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7767 -4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6994 -2.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8915 -3.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3181 -3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6299 -5.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0565 -5.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1712 -4.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8594 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4328 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5978 -5.1215 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -16.7125 -4.1178 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -15.9097 -6.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -5.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 -5.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -5.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -3.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -3.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 -1.3683 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8902 -0.6183 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2921 -0.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4527 -8.9028 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M CHG 6 2 1 17 1 18 -1 26 1 27 -1 29 -1 M END > 657598 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H10N3O5S2.Cl > 448 > Thiazolo[2,3-b]thiazolium, 2,3-dihydro- 2-[(4-nitrophenyl)methylene]- 5-(3-nitrophenyl)-3-oxo-, chloride $$$$ 657603 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.5766 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -5.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -4.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -5.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 -6.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -7.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -4.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -5.1940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -6.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 -7.5674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8047 -7.5674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -8.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -8.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -10.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -10.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -11.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -12.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -12.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -11.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -13.8481 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1774 -13.6914 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0755 -15.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -3.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -4.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 -4.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2317 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -10.6727 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 4 10 1 20 1 21 -1 27 -1 M END > 657603 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H16N3O3S.Br > 446 $$$$ 658293 CML DOM 06261508302D 26 27 0 0 0 0 0 0 0 0999 V2000 9.8433 -14.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -13.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -12.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -11.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 -12.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 -13.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -8.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -7.5582 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9952 -7.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4587 -8.9848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4587 -6.1317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -6.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -5.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -9.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 -14.3665 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4414 -15.8665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.7404 -13.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0443 -8.3082 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 7.2452 -11.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 4 9 1 22 1 23 -1 25 -1 M END > 658293 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H13N2O5S2.Cl > 413 $$$$ 658494 CML DOM 06261508302D 32 35 0 0 0 0 0 0 0 0999 V2000 0.8020 -10.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -9.3835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -8.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -9.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -11.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -7.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -11.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -12.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -13.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -12.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -11.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -11.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 -12.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -13.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 -8.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -7.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -6.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 -6.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -7.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -4.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 -2.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -4.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -2.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -6.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -5.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 -7.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -9.7085 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -9.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 8 2 0 0 0 0 6 28 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 658494 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H16ClN3O5 > 450 $$$$ 659174 CML DOM 06261508302D 24 23 0 0 0 0 0 0 0 0999 V2000 -3.8707 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -7.2801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 -9.3934 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 -9.2085 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -7.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9839 -8.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 -9.2085 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 -9.0236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 -6.9103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -6.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 -2.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -3.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -5.1601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -4.2636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -2.3411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -0.4185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -2.3411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -1.3150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 M END > 659174 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C9H6Cl2F10O3 > 423 $$$$ 662825 CML DOM 06261508302D 15 14 0 0 0 0 0 0 0 0999 V2000 2.8726 5.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 7.1716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.1226 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.6226 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 6.6226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 7.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 662825 > September 2014 > DTP/NCI DIS export via PP > 58086-84-3 > Consistent with Molecular Formula > C10H15Br2Cl3 > 401 > HALOMON (RACEMIC) > 6-Bromo-2,3,7-trichloro-3-(bromomethyl)-7-methyl-1-octene,(mixture of diastereoisomers) $$$$ 664181 CML DOM 06261508302D 26 26 0 0 0 0 0 0 0 0999 V2000 0.0392 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 1.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -1.9905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -1.0175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -2.9230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 2.3701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 -0.0876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 1.3845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4682 -0.6672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -1.5481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 -2.5416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5296 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 2.3828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -0.1008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 1.3612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > 664181 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C11H8F12O3 > 416 $$$$ 668260 CML DOM 06261508302D 29 32 0 0 0 0 0 0 0 0999 V2000 6.5358 -3.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 -5.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 -5.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 -4.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5322 -2.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 -1.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 -2.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 1.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8037 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9495 -4.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -4.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5476 -4.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5476 -6.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -7.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9495 -6.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -3.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0753 2.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.8466 -7.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1457 -6.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4447 -7.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4447 -8.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1457 -9.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8466 -8.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -6.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 0.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 668260 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H17BrN2O4 > 453 > 2-(5-Bromouracil-1-yl)-4-methylene-5-oxo-2-(p-phenylphenyl)-2,3,4,5-tetrhydrofuran $$$$ 670224 CML DOM 06261508302D 26 26 0 0 0 0 0 0 0 0999 V2000 4.5000 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 5.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 5.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 6.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 7.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 7.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7142 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 9.0372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9376 -0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3472 -0.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6076 1.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4962 -1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6425 5.6972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 7.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 1 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 670224 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H33Cl2NO.ClH > 423 > 2-((1-(2,4-Dichlorophenylmethyl)4-tert.butylcyclohexyl)oxy)N,N-dimethyl-1-ethanamine-, hydrochloride salt $$$$ 670225 CML DOM 06261508302D 32 32 0 0 0 0 0 0 0 0999 V2000 -11.7602 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5102 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7602 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2602 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5102 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2602 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 -6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9121 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9121 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2112 -6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5460 -4.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0591 -3.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9100 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1704 -0.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0214 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5800 -0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0102 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5102 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0102 -7.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0102 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9121 -11.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6131 -10.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 -11.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 -12.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 -10.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 -10.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5102 -11.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 -8.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 1 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 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 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 670225 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H37NO.C4H4O4 > 448 > cis-2((1-(4-methyl-phenyl)methyl)-4-tert.butylcyclohexyl)oxyN,N-dimethyl-1-ethanamine-,salt with fumaric acid $$$$ 670226 CML DOM 06261508302D 32 32 0 0 0 0 0 0 0 0999 V2000 10.0222 -2.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8731 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4636 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 -3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3522 -4.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7617 -3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1152 -6.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3652 -5.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1152 -4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6152 -4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3652 -5.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6152 -6.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1336 0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3941 1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6108 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6564 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8652 -5.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -4.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 -6.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 -6.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 -5.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -6.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -4.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8652 -5.4807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8045 4.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3176 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 2.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7948 3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3078 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7850 1.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7492 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2981 -0.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 18 5 1 6 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 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 21 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 670226 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H34FNO.C4H4O4 > 452 > trans-2((1-(4-fluorphenyl-methyl)-4-tert.butylcyclohexyl)oxy)N,N-dimethyl-1-ethanamine-, salt with fumaric acid $$$$ 670229 CML DOM 06261508302D 32 32 0 0 0 0 0 0 0 0999 V2000 -1.2824 1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -3.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -3.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -5.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -5.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -7.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 4.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 4.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 3.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -1.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 18 5 1 6 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 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 21 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 670229 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H37NO.C4H4O4 > 448 > Ethanamine, N,N-dimethyl-2-[4-(1,1-dimethylethyl)- 1-[(4-methylphenyl)methyl]cyclohexyloxy]-, (trans)-, (E)-2-butenedioate (fumaric acid) (1:1) $$$$ 673622 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 0.9241 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 10.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 11.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 11.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 12.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 12.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 9.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 11.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 13.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 11.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 11.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 20 15 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 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 31 32 1 0 0 0 0 M END > 673622 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H27NO7 > 429 > 2-Pyrrolidinecarboxlic acid, 1-[.alpha.-(4-methoxyphenyl)-.alpha.- (3,4,5-trimethoxyphenyl)methyl]-5-oxo-, methyl ester $$$$ 682769 CML DOM 06261508302D 32 36 0 0 0 0 0 0 0 0999 V2000 -8.8429 -4.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1766 -5.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2414 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7414 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 -5.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -4.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9424 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3758 -3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7096 -4.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6100 -5.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9914 -7.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2414 -9.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7414 -9.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9914 -7.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4914 -3.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 -3.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -7.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -9.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -9.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -7.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -7.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -5.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9914 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2414 -11.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9914 -13.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4914 -13.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2414 -11.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4914 -10.5911 0.0000 C 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 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 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 M END > 682769 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H22N2O3 > 422 > 5H-Pyrido[3,2-d][2]benzazepin-6(7H)-one, 4-(3,4-dimethoxyphenyl)-2-phenyl- $$$$ 689228 CML DOM 06261508302D 29 29 0 0 0 0 0 0 0 0999 V2000 7.9652 2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2672 4.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9763 1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4414 2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4525 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9177 1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9288 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3939 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4050 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8701 -0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 4.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4745 2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 6.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 1.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 1.4258 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 2.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9986 -0.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0097 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4859 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9510 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9622 -3.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4273 -2.7763 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 1 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 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 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 24 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 28 29 1 0 0 0 0 M END > 689228 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C23H44O5Si > 429 > Cyclopentanone, 3-[3-[(2-methoxyethoxy)methoxy]oct-1-enyl]- 4-[[dimethyl(1,1-dimethylethyl)silyl]oxy]- $$$$ 689857 CML DOM 06261508302D 30 34 0 0 0 0 0 0 0 0999 V2000 1.9361 11.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 12.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 12.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 11.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 10.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 10.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 8.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 8.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 13.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 8.8136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 7.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7237 7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4864 6.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7492 4.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 4.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 6.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5118 3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7746 2.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0117 3.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7744 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2743 2.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2323 1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1773 2.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1332 1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1462 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0803 2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2128 4.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1137 4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2432 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1664 3.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 M END > 689857 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H29NO4 > 408 > Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, 1-adamantanemethyl ester $$$$ 693172 CML DOM 06261508302D 28 27 0 0 0 0 0 0 0 0999 V2000 5.1697 -24.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6697 -24.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4132 -22.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -21.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -21.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -22.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -21.5241 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9132 -22.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9132 -22.7894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -20.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -22.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 -12.3897 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.4003 -20.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -18.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -17.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -16.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -15.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -13.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -12.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -11.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -9.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -8.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 -7.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -5.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -4.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 -3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 7 1 12 -1 M END > 693172 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H45FN.Cl > 414 $$$$ 697443 CML DOM 06261508302D 30 31 0 0 0 0 0 0 0 0999 V2000 -17.1495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1495 2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3995 4.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8995 1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3995 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6495 2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 1.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 -0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1495 -2.2231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -20.1495 5.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.3995 6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6495 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > 697443 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H27NO3.HCl > 426 $$$$ 698031 CML DOM 06261508302D 33 36 0 0 0 0 0 0 0 0999 V2000 5.3634 -5.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -6.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -8.7002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 -7.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 1.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -2.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 3.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 4.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 4.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -8.6943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -7.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -8.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -10.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -10.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 -10.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -13.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 -14.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -15.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 -14.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 -13.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -10.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -6.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 32 2 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 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 698031 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H22N6O2S > 459 $$$$ 7521 CML DOM 06261508302D 41 46 0 0 0 0 0 0 0 0999 V2000 -4.9286 6.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 8.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 10.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 12.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 17.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 20.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 14.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 18.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 18.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 17.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 16.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 16.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 13.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 13.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 14.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 13.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 11.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 11.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 11.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 11.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 11.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 11.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 9.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 6.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 2.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 4.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 5.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 7.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 12.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 10.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 14.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 11.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 12.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 25 2 1 1 0 0 0 2 28 1 0 0 0 0 18 3 1 6 0 0 0 19 4 1 1 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 13 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 1 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 1 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 1 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 40 41 1 0 0 0 0 M END > 7521 > September 2014 > DTP/NCI DIS export via PP > 466-06-8 > Consistent with Molecular Formula > C30H42O8 > 531 > Proscillaridin > 2936 > Simeon > Urgilan > Cardion > Coratol > Talusin > A-32686 > PSC-801 > Proszin > Caradrin > Procilan > Tradenal > Wirnesin > Carmazon > Protasin > Procardin > Stellarid > Solestril > Prostosin > Caradrine > Proscillan > Cardiovite > Proslladin > Purosin-TC > Sandoscill > Scillacrist > Proscillaridine > Proscillaridin-A > PROSCILLARIDIN A > Herzo Proscillan > PROSCILLARIDIN A > Desglucotransvaaline > Transvaalin, degluco- > Scillarenin 3.beta.-rhamnoside > Scillarenin, 3.alpha.-L-rhamnopyranoside > Rhamnopyranoside, scillarenin-3, .alpha.-L- > 14-Hydroxy-3.beta.-(rhamnosyloxy)bufa-4,20,22-trienolide > 3.beta.-Rhamnosido-14.beta.-hydroxy-.delta.(sup 4,20,22)-bufatrienolide > [(6-Deoxy-.alpha.-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide > Bufa-4,20,22-trienolide, 3.beta.-[(16-deoxy-.alpha.-L-mannosyl)oxy]-14-hydroxy- > Desgluco-transvaalin3.beta.,14.beta.-dihydroxybufa-4,20,22-trienolide 3-rhamnoside > Bufa-4,20,22-trienolide, 3.beta.-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-14-hydroxy- > WLN: L E5 B666 MUTJ A1 E1 IQ F- ET6OVJ& O- BT6OTJ CQ DQ EQ F1 > Bufa-4,20,22-trienolide, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-14-hydroxy-, (3.beta.)- > Proscillaridin A $$$$ 7522 CML DOM 06261508302D 42 47 0 0 0 0 0 0 0 0999 V2000 -7.6149 -14.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -12.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -10.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -8.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -6.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -2.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -3.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -5.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -4.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -7.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -8.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -7.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -7.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -9.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -9.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -9.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -10.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -10.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -9.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -10.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -11.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -11.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -11.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -12.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -12.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -13.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -14.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -16.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6149 -16.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3159 -16.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3159 -18.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -16.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -18.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9139 -16.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -13.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -8.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -7.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -10.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -6.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 26 2 1 1 0 0 0 2 29 1 0 0 0 0 19 3 1 6 0 0 0 20 4 1 1 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 6 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 1 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 1 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 38 1 1 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 39 40 2 0 0 0 0 M END > 7522 > September 2014 > DTP/NCI DIS export via PP > 508-77-0 > Consistent with Molecular Formula > C30H44O9 > 549 > CYMARIN > Alvonal > Cymarine > WV 90043 a > Alvonal MR > B 652272K044 > K-STROPHANTHIN > STROPHANTHIN K > k-Strophanthin-.alpha. > 5.beta.-Card-20(22)-enolide, 3.beta.-(.beta.-D-cymarosyloxy)-5,14-dihydroxy-19-oxo- > 5.beta.,17.alpha.-Card-20(22)enolide, 3.beta.,5,14-trihydroxy-19-oxo-, 3-cymaroside > WLN: L E5 B666TJ AVH E1 IQ MQ F- DT5OV EHJ& OO- FT6OTJ B1 CQ DO1 > Card-20(22)-enolide, 3-[(2,6-dideoxy-3-O-methyl-.beta.-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)- > Cymarin > Cymarin $$$$ 14975 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 32992 CML DOM 06261508302D 39 42 0 0 0 0 0 0 0 0999 V2000 -4.4554 -14.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -9.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -7.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -9.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -10.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -10.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -12.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -12.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -12.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -12.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -11.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 -11.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -14.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -14.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -12.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -15.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -15.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -14.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -13.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -6.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -5.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -6.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -7.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -8.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -11.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 -10.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -9.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 -10.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 -16.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -16.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -15.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -17.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -8.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -7.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8129 -8.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8129 -5.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -3.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -5.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 35 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 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 38 39 1 0 0 0 0 M END > 32992 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H33NO11 > 548 > COLCHICOSIDE > Colchicoside > Benzo[a]heptalen-9(5H)-one, 7-acetamido-1-(glucosyloxy)-6,7-dihydro-2,3,10-trimethoxy- $$$$ 34391 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 6.7514 9.7500 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.8543 12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4523 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 24 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 1 -1 24 1 M END > 34391 > September 2014 > DTP/NCI DIS export via PP > 4727-50-8 > Consistent with Molecular Formula > C25H25N2.I > 480 > Cryptocyanin > Kryptocyanin > Eastman 1334 > Kryptocyanine > Cryptocyanine > Kryptocyanine iodide > Cryptocyanine O.A. 2 > Cryptocyanine iodide > 1,1'-DIETHYL-4,4'-CARBOCYANINE IODIDE > 1,1'-Diethyl-4,4'-carbocyanine iodide > 1,1'-Diethylquino-(4)-carbocyanine iodide > 1,1'-Diethyl-4,4'-quinocarbocyanine iodide > Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolinylidene)-1-propenyl]-, iodide > Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolylidene)propenyl]-, iodide > NK 5 > NK 5 (dye) $$$$ 36354 CML DOM 06261508302D 38 39 0 0 0 0 0 0 0 0999 V2000 17.3695 -3.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8237 8.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3904 7.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2659 6.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7080 5.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8453 2.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2102 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4961 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2102 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8453 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 -0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0181 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7321 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0181 -2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3829 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8453 -3.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 2.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 -0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9111 -1.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1791 -4.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0795 -5.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9961 1.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8440 9.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4019 10.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3064 9.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7241 9.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6992 7.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8325 6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7329 7.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4987 5.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 6 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 4 5 1 6 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 6 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 16 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M END > 36354 > September 2014 > DTP/NCI DIS export via PP > 49720-72-1 > Consistent with Molecular Formula > C20H23NO5.C4H6O6 > 507 > TMCA > TMCA > SKF 250 > NCI 1136 > TRIMETHYLCOLCHICINIC ACID > Desacetylcolchicine D-tartrate > Desacetylcolchicine d-tartrate > Colchicine, deacetyl-, L-tartrate > COLCHICINE, N-DEACETYL-,L-TARTRATE(1:1), HYDRATE > Trimethylcolchicinic acid, methyl ether, L-tartrate > Benzo[a]heptalen-9(5H)-one, 7-amino-6,7-dihydro-1,2,3,10-tetramethoxy-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1) > Benzo[a]heptalen-9(5H)-one, 7-amino-6,7-dihydro-1,2,3,10-tetramethoxy-, (S)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) > Benzo[a]heptalen-9(5H)-one, 7-amino-6,7-dihydro-1,2,3,10-tetramethoxy-, (S)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) $$$$ 45383 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 49451 CML DOM 06261508302D 43 46 0 0 0 0 0 0 0 0999 V2000 -1.1136 3.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 8.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 7.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 7.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5085 10.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 11.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4063 9.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1072 8.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9889 7.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6806 7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 8.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6806 6.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 6.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 5.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 5.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 6.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 5.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 3.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 6.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 2.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 4.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 10.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 9.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 4.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 11.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4889 7.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1072 5.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 13.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0294 11.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1084 12.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5503 12.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1368 10.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9637 13.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9922 11.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0712 12.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5131 12.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7083 14.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 12 2 0 0 0 0 16 3 1 6 0 0 0 15 4 1 1 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 1 0 0 0 5 6 1 0 0 0 0 6 34 2 0 0 0 0 6 35 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 32 1 6 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 1 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 6 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 1 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 0 0 0 0 18 21 1 0 0 0 0 18 24 1 1 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 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 > 49451 > September 2014 > DTP/NCI DIS export via PP > 6199-67-3 > Consistent with Molecular Formula > C32H46O8 > 559 > CUCURBITACIN B > Cucurbitacin B > Cucurbitacine (B) > Datiscn Principle B > Datisca principle B > 19-nor-9.beta.,10.alpha.-Lanosta-5,23-diene-3,11,22-trione, 9-methyl-2.beta.,16.alpha.,20,25-tetrahydroxy-, 25-acetate > 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, [2.beta.,.gamma.,.beta.,10.alpha.,16.alpha.]- > 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23E)- $$$$ 56817 CML DOM 06261508302D 38 41 0 0 0 0 0 0 0 0999 V2000 -6.1202 -13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 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 -8.7183 -13.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 33 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 33 1 0 0 0 0 12 32 1 0 0 0 0 13 21 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 14 25 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 30 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > 56817 > September 2014 > DTP/NCI DIS export via PP > 303-45-7 > Consistent with Molecular Formula > C30H30O8 > 519 > (+/-)-Gossypol > 8-Formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2,2'-bisnaphthalene > (2,2'-Binaphthalene)-8,8'-dicarboxaldehyde, 1,1',6,6'7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl- > [2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)- > [2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)- > [2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl- > [2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl- $$$$ 79688 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 3.4134 -3.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -3.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -5.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -4.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -4.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 -4.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -3.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 -4.9616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 -2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4517 -1.5560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 -6.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -6.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 -5.9877 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -5.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 23 1 0 0 0 0 2 24 2 0 0 0 0 3 10 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 19 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 25 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 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 79688 > September 2014 > DTP/NCI DIS export via PP > 14415-43-1 > Consistent with Molecular Formula > C23H23Cl2N3O4 > 476 $$$$ 93419 CML DOM 06261508302D 41 45 0 0 0 0 0 0 0 0999 V2000 2.0490 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 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 7.2452 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 4.5000 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 8.5442 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.2500 0.0000 O 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 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 9.7500 0.0000 C 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 12.4414 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 2.2500 0.0000 O 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 15.0394 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 8.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2534 10.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 12 2 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 27 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 30 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 M END > 93419 > September 2014 > DTP/NCI DIS export via PP > 11033-34-4 > Consistent with Molecular Formula > C28H30O13 > 575 > U 20661 > U-20,661 > STEFFIMYCIN > Steffimycin > Antibiotic U 20661 > Steffisburgensimycin > Steffisburgensimycin* > Streptomyces steffisburgensis var. steffisburgerensis sp.n. antibiotic > 1,6,11(2H)-Naphthacenetrione, 4-[(6-deoxy-2-O-methylhexopyranosyl)oxy]-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl- > 1,6,11(2H)-Naphthacenetrione, 4-[(6-deoxy-2-O-methylhexopyranosyl)oxy]-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl- > 1,6,11(2H)-Naphthacenetrione, 4-[(6-deoxy-2-O-methyl-.alpha.-L-mannopyranosyl)oxy]-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl- > 1,6,11(2H)-Naphthacenetrione, 4-[(6-deoxy-2-O-methyl-.alpha.-L-mannopyranosyl)oxy]-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl- > Steffimycin(USAN $$$$ 96932 CML DOM 06261508302D 27 29 0 0 0 0 0 0 0 0999 V2000 11.1209 3.3178 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 7.1796 2.0011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 0.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9512 -3.1808 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9512 -0.7537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6769 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3778 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9759 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9759 -2.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3778 -2.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6769 -3.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 4.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 3.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 5.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 2.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 4.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 3.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0696 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8195 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5695 0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5696 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4877 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0205 -4.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > 96932 > September 2014 > DTP/NCI DIS export via PP > 3065-79-0 > Consistent with Molecular Formula > C22H23N2S2.I > 506 > 3,3'-Diethyl-9-methylthiacarbocyanine iodide > Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2-benzothiazolinylidene)-2-methylpropenyl]-, iodide > Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2-benzothiazolinylidene)-2-methyl-1-propenyl]-,iodide > Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-, iodide $$$$ 102815 CML DOM 06261508302D 43 48 0 0 0 0 0 0 0 0999 V2000 4.6471 7.5000 0.0000 O 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 9.8433 1.5000 0.0000 O 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 4.6471 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.0490 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 10.5000 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 3.8971 4.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8515 6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8157 4.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 9 1 1 1 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 26 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 42 1 6 0 0 0 6 8 1 0 0 0 0 6 28 1 1 0 0 0 8 9 1 0 0 0 0 8 31 1 6 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 1 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 6 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 24 34 1 6 0 0 0 25 33 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 34 35 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 M END > 102815 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C30H33NO12 > 600 > 7-O-Methylnogalarol > 7-o-Methylnogalarol > Daunomycin compound D > Nogalarol, 7-O-methyl- > Nogalamycin compound D > 7-O-Methylepinogalarol > NOGALAROL, 7-O-METHYLEPI- > Compound D from Nogalamycin > Nogalamycin, transformation product, compound D $$$$ 118030 CML DOM 06261508302D 29 33 0 0 0 0 0 0 0 0999 V2000 -5.9461 -8.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -4.4577 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9103 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3875 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3973 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3517 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3615 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8387 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -1.0105 0.0000 C 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 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 6 2 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 2 0 0 0 0 17 12 2 0 0 0 0 18 14 2 0 0 0 0 19 14 1 0 0 0 0 20 15 2 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 19 2 0 0 0 0 26 20 1 0 0 0 0 27 21 2 0 0 0 0 28 24 2 0 0 0 0 29 26 2 0 0 0 0 9 7 1 0 0 0 0 16 11 1 0 0 0 0 17 13 1 0 0 0 0 28 25 1 0 0 0 0 29 27 1 0 0 0 0 M END > 118030 > September 2014 > DTP/NCI DIS export via PP > 17154-54-0 > Consistent with Molecular Formula > C27H25NSn > 482 $$$$ 126728 CML DOM 06261508302D 39 42 0 0 0 0 0 0 0 0999 V2000 -6.7032 -12.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 -5.8602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -11.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -5.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -4.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -7.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -11.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -12.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -7.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -4.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7032 -7.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -7.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4532 -8.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -8.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7032 -9.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -9.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -8.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -5.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -7.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -5.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -7.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -6.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -5.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -5.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -7.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -8.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -9.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -11.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -9.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -12.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -13.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -13.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -12.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -12.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9532 -8.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -14.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 -9.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -14.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 13 2 1 6 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 19 5 1 6 0 0 0 20 6 1 6 0 0 0 6 23 1 0 0 0 0 7 29 1 0 0 0 0 7 35 1 0 0 0 0 8 29 2 0 0 0 0 22 9 1 1 0 0 0 9 24 1 0 0 0 0 10 24 2 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 30 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 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 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 39 1 1 0 0 0 34 35 1 0 0 0 0 M END > 126728 > September 2014 > DTP/NCI DIS export via PP > 3148-09-2 > Inconsistent with Molecular Formula - Could not find formula fragment for CH4 in C27H34O9 > C27H34O9 > 503 > 379Y > Ver A > VERRUCARIN A > MUCONOMYCIN A > MUCONOMYCIN A > Muconomycin A > Antibiotic 379Y > Spiro(16,18-methano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-17(18H),2'-oxirane)-3,9,14-trione, 4,5,6,7,16,16a,19a,22-octahydro-4-hydroxy-5,16a,21-trimethyl-, stereoisomer > Spiro(16,18-methano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d](1)benzopyran-17(18H),2'-oxirane)-3,9,14-trione, 4,5,6,7,16,16a,19a,22-octahydro-4-hydroxy-5,16a,21-trimethyl-, stereoisomer > WLN: T B-18-56 C6 A 2BC D& AX CX EOV KOV QVO VO MU OU A&UTJ B1 GQH1 B&1 A-& BT3OX CHJ > Verrucarin A > Verrucarin A $$$$ 129414 CML DOM 06261508302D 38 41 0 0 0 0 0 0 0 0999 V2000 8.0909 0.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6890 2.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5010 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3899 4.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6890 3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 4.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3899 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3899 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6890 -0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 -3.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4652 -3.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4294 -2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9066 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4197 -4.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9783 -4.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4555 -5.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0141 -6.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5369 -5.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 4.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -4.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6890 -2.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2871 -0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5861 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8708 -1.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3480 -1.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8969 -4.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8611 -3.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0189 3.9007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 17 3 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 22 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 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 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 > 129414 > September 2014 > DTP/NCI DIS export via PP > 14358-43-1 > Consistent with Molecular Formula > C29H38N2O4.2ClH > 552 > DEHYDROEMETINE > Emetine, dehydro- > (+-)-2,3-Dehydroemetine dihydrochloride > (.+-.)-2,3-Dehydroemetine dihydrochloride > 2,3-Didehydroemetine dihydrochloride (.+-.)- > Emetine, 2,3-didehydro-, dihydrochloride (.+-.)- > 2H-Benzo[a]quinolizine, 1,4,6,7,11b-pentahydro-9,10-dimethoxy-3-ethyl-2-[(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl]-, dihydrochloride, (+-)- > WLN: T B666 GN DUTT&J E2 LO1 MO1 D1- BT66 CMT&J HO1 IO1 &GH 2 > Emetan, 2,3-didehydro-6',7',10,11-tetramethoxy-, dihydrochloride, (+-)- > Emetan, 2,3-didehydro-6',7',10,11-tetramethoxy-, dihydrochloride, (.+-.)- > Emetine, 2,3-didehydro-, dihydrochloride, (+-)- > Emetine, 2,3-didehydro-, dihydrochloride, (.+-.)- > (+-)-Dehydro-2,3-emetine 2 HCl $$$$ 132791 CML DOM 06261508302D 39 43 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 7.3727 7.2135 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 5.2500 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 13.7009 4.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 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 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 6.0000 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 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 3.3481 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 12.2914 4.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0309 2.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1879 6.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6651 5.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8500 3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2595 4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 24 2 1 6 0 0 0 15 3 1 6 0 0 0 23 4 1 1 0 0 0 13 5 1 0 0 0 0 5 18 1 0 0 0 0 14 6 1 1 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 16 8 1 1 0 0 0 8 34 1 0 0 0 0 9 22 2 0 0 0 0 10 34 1 0 0 0 0 10 36 1 1 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 6 0 0 0 12 14 1 0 0 0 0 12 33 1 6 0 0 0 13 15 1 0 0 0 0 13 30 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 1 0 0 0 20 21 1 0 0 0 0 20 28 1 1 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 27 29 1 0 0 0 0 34 35 2 0 0 0 0 38 39 1 0 0 0 0 M END > 132791 > September 2014 > DTP/NCI DIS export via PP > 1259-86-5 > Consistent with Molecular Formula > C25H34O10 > 495 > NSC 277286 > GLAUCARUBINONE > Glaucarubinone > Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3ab,4,7,7aa,11,11a,11ba-octahydro-1a,2a,4b,11b-tetrahydroxy-3a,8,11ab-trimethyl-2H-1,11cb-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6abH)-dione > Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,11.beta.,12.alpha.,15.beta.(S)]- > Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3a.beta.,4,7,7a.alpha.,11,11a,11b.alpha.-octahydro-1.alpha.,2.alpha.,4.beta.,11.beta.-tetrahydroxy-3.alpha.,8,11a.beta.-trimethyl-2H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6a.beta.H)-dione > Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3a.beta.,4,7,7a.alpha.,11,11a,11b.alpha.-octahydro-1.alpha.,2.alpha.,4.beta.,11.beta.-tetrahydroxy-3.alpha.,8,11a.beta.-trimethyl-2H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6a.beta.H)-dione $$$$ 15623 CML DOM 06261508302D 24 24 0 0 0 0 0 0 0 0999 V2000 0.3236 1.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 0.3728 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -3.8238 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.7363 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9819 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 -3.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 2.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 3.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 3.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 2.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 5.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 1.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 0.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 -4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 4 1 M END > 15623 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Sb(a3) connected atoms =[ O O C O O ] > C13H19O9Sb.Na > 464 $$$$ 622589 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 -12.5177 -0.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3994 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1278 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0259 0.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4158 1.4472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.1442 -1.1367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6525 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6488 -2.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 0.0073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 0.3191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.3872 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6991 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5844 -6.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 -6.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9606 -3.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2761 -7.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 -8.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5843 -7.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 -2.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 0.0155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -2.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -3.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 622589 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C15H17N5O2S4 > 428 $$$$ 10010 CML DOM 06261508302D 38 40 0 0 0 0 0 0 0 0999 V2000 -1.3560 -3.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -19.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -3.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -5.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -5.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -2.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -18.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -18.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -18.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -19.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 1.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -16.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -16.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -14.1495 0.0000 Cl 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 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -14.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 -6.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -19.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 5 1 0 0 0 0 2 17 2 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 36 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 31 32 1 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 M END > 10010 > September 2014 > DTP/NCI DIS export via PP > 6286-09-5 > Consistent with Molecular Formula > C31H40N4O2.2ClH > 574 > N,N-Bis(2-methyl-6-methoxy-4-quinaldyl)-1,9-diamino- nonane Dihydrochloride Hydrate $$$$ 164909 CML DOM 06261508302D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.9713 -8.5815 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -3.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -4.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -4.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -5.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -5.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -6.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -5.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 -5.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -7.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -7.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -8.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 -8.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9713 -8.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -9.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4713 -8.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9713 -11.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2213 -9.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4713 -11.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -9.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -7.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -9.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -10.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -11.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -11.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -7.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 164909 > September 2014 > DTP/NCI DIS export via PP > 10113-31-2 > Consistent with Molecular Formula > C23H24O2Sn > 451 > Tribenzyltin acetate > Stannane, (acetyloxy)tris(phenylmethyl)- > Stannane, acetoxytribenzyl- $$$$ 18298 CML DOM 06261508302D 39 46 0 0 0 0 0 0 0 0999 V2000 -3.6451 3.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 -0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -5.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -0.1233 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2340 -1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 3.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -2.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 1.8867 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.8435 4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 1.2208 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 1.2987 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 4.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 0.5549 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.3692 2.5649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3143 2.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -4.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -5.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -2.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 4.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 -0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -4.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 4.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -4.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -1.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 33 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 29 38 1 0 0 0 0 34 35 1 0 0 0 0 36 38 1 0 0 0 0 M CHG 5 10 1 14 -1 17 2 20 -1 21 1 M END > 18298 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - N(a14) connected atoms =[ C C Cu ] > C30H26CuN4O4.2H > 572 $$$$ 90829 CML DOM 06261508302D 25 26 0 0 0 0 0 0 0 0999 V2000 9.7500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 6.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 90829 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H40N2O.2ClH > 409 $$$$ 133071 CML DOM 06261508302D 34 35 0 0 0 0 0 0 0 0999 V2000 -3.4438 10.3543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 3.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 11.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 5.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 3.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 10.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 9.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 9.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 7.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 5.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4438 5.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 1.3543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 12.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 14.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 14.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 4.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 6.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 14.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 14.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 16.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 17.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 16.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 14.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 14.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 14.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 12.8788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 12.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 12.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 11.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 M END > 133071 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H24ClN5O2.C2H6O3S > 512 > Ethanesulfonic acid, compd. with 4,6-diamino-1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-1,2-dihydro-2,2-dimethyl-s-triazine (1:1) > Ethanesulfonic acid, compd. with 1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine (1:1) $$$$ 139105 CML DOM 06261508302D 36 37 0 0 0 0 0 0 0 0999 V2000 2.0491 -9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -15.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -13.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -15.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -13.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -18.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4592 -12.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 -14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9724 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2224 -11.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2224 -8.7255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5215 -7.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -9.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4724 -7.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > 139105 > September 2014 > DTP/NCI DIS export via PP > 41191-04-2 > Consistent with Molecular Formula > C21H25ClN6O2.C2H6O3S > 539 > TZT > BAF > TRIAZINATE > Triazinate > NSC 139105 > Baker's Antifol soluble > Ethanesulfonic acid, compd. with .alpha.-[2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)-phenoxy]-N,N-dimethyl-m-toluamide > Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1) $$$$ 139490 CML DOM 06261508302D 41 43 0 0 0 0 0 0 0 0999 V2000 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 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 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 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 17.6375 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 6.7500 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 20.2356 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 3.0000 0.0000 O 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 20.2356 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 11.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 2 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 2 0 0 0 0 22 20 2 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 23 2 0 0 0 0 26 24 1 0 0 0 0 27 26 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 32 2 0 0 0 0 34 32 1 0 0 0 0 9 8 1 0 0 0 0 14 12 2 0 0 0 0 22 21 1 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 15 39 1 0 0 0 0 11 40 1 0 0 0 0 9 41 1 0 0 0 0 M END > 139490 > September 2014 > DTP/NCI DIS export via PP > 52386-42-2 > Inconsistent with Molecular Formula - no structure mapped to Na from C21H27N7O6.2Na > C21H27N7O6.2Na > 519 > MTHHF > NSC 139490 > Emfolin sodium > MeTHHF disodium > Methyltetrahydrohomofolate > 5-Methyltetrahydrohomofolic acid, disodium salt > 5-Methyl-tetrahydrohomofolic acid, disodium salt > Homofolic acid, 5,6,7,8-tetrahydro-5-methyl-, sodium salt > Glutamic acid, N-[p-[[2-(2-amino-5,6,7,8-tetrahydro- 4-hydroxy-5-methyl-6-pteridinyl)ethyl]amino]benzoyl]-, L- > L-Glutamic acid, N-[4-[[2-(2-amino-1,4,5,6,7,8-hexahydro- 5-methyl-4-oxo-6-pteridinyl)ethyl]amino]benzoyl]-, disodium salt $$$$ 154890 CML DOM 06261508302D 35 37 0 0 0 0 0 0 0 0999 V2000 3.6226 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 5.4106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0161 6.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4180 4.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9671 6.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 4.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9671 4.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7171 5.4106 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.7171 2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M CHG 2 13 1 34 -1 M END > 154890 > September 2014 > DTP/NCI DIS export via PP > 38989-37-6 > Consistent with Molecular Formula > C22H22NO4.C2H3O5S > 504 > CORALYNE SULFOACETATE > Coralyne sulfoacetate > Coralyne, sulfoacetate > Monoanhydride with sulfuric acid > Berbinium, 5,6,7,8,13,13a-hexadehydro-2,3,10,11-tetramethoxy-8-methyl-, saltwith acetic acid > Dibenzo[a,g]quinolizinium, 2,3,10,11-tetramethoxy-8-methyl-, salt with sulfoacetic acid (1:1) $$$$ 164914 CML DOM 06261508302D 23 23 0 0 0 0 0 0 0 0999 V2000 -11.7452 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.7452 -5.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 -5.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.1471 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4461 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8481 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8481 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4461 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1471 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3481 0.0000 Sn 0 5 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 1 11 -1 M END > 164914 > September 2014 > DTP/NCI DIS export via PP > 73927-98-7 > No Comparision - Unparameterized Atom - Sn(a11) connected atoms =[ O C C C ] > C18H29Cl3OSn > 487 > Tributyl(2,4,5-trichlorophenoxy)tin > Stannane, tributyl(2,4,5-trichlorophenoxy)- $$$$ 165563 CML DOM 06261508302D 43 47 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 9.6049 5.6893 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 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 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 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 8.8549 4.3903 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 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 9.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9445 7.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5186 6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 O 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 16.3385 6.7500 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 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 21 2 1 6 0 0 0 13 3 1 6 0 0 0 20 4 1 1 0 0 0 10 5 1 0 0 0 0 5 15 1 0 0 0 0 12 6 1 1 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 6 0 0 0 11 13 1 0 0 0 0 11 27 1 1 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 1 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 M END > 165563 > September 2014 > DTP/NCI DIS export via PP > 41451-75-6 > Consistent with Molecular Formula > C28H36O11 > 549 > NSC 165563 > BRUCEANTIN > BRUCEANTIN > BRUCEANTIN > Bruceantin > Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]- > Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]- > 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv. > Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))- $$$$ 167780 CML DOM 06261508302D 34 34 0 0 0 0 0 0 0 0999 V2000 8.5443 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.5000 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 4.6472 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -12.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 17 26 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 M END > 167780 > September 2014 > DTP/NCI DIS export via PP > 3577-89-7 > Consistent with Molecular Formula > C23H35Cl2N3O4 > 488 > Asalex > ASALEY > Asaley > Ethyl ester of N-acetyl-DL-sarcolysyl-L-leucine > L-Leucine, N-[N-acetyl-4-[bis-(2-chloroethyl)amino]-DL-phenylalanyl]-, ethylester > L-Leucine, N-[N-acetyl-4-[bis(2-chloroethyl)amino]-DL-phenylalanyl]-, ethyl ester > Leucine, N-[N-acetyl-3-[p-[bis(2-chloroethyl)amino]phenyl]-DL-alanyl]-, ethyl ester, L- $$$$ 169676 CML DOM 06261508302D 34 36 0 0 0 0 0 0 0 0999 V2000 -3.6505 2.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2486 1.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 3.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2486 2.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5553 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8543 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2562 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2562 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8543 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5553 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 3.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5476 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 2.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 3.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 5.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 -4.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 5.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 5.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 169676 > September 2014 > DTP/NCI DIS export via PP > 66421-94-1 > Consistent with Molecular Formula > C24H31F3N4OS.3ClH > 590 > Ethanol, 2-[[2-[4-[3-[2-(trifluoromethyl]-10H-phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl]amino]-, trihydrochloride $$$$ 172924 CML DOM 06261508302D 37 41 0 0 0 0 0 0 0 0999 V2000 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 5.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 4.3903 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 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 9.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9445 7.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5186 6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 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 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > 172924 > September 2014 > DTP/NCI DIS export via PP > 14907-98-3 > Consistent with Molecular Formula > C26H32O11 > 521 > BRUSATOL $$$$ 173046 CML DOM 06261508302D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.5000 5.6334 0.0000 Pb 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 5.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5250 5.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 7.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 4.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 4.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5375 3.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 7.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 7.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 3.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 3.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 4.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 3.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 2.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0375 3.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 9.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 9.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 10.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 7 1 0 0 0 0 15 7 2 0 0 0 0 16 8 1 0 0 0 0 17 9 2 0 0 0 0 18 10 1 0 0 0 0 19 11 2 0 0 0 0 20 16 2 0 0 0 0 21 18 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 M END > 173046 > September 2014 > DTP/NCI DIS export via PP > 6928-68-3 > No Comparision - Unparameterized Atom - Pb(a1) connected atoms =[ O O C C ] > C16H16O4Pb > 479 > Diphenyllead diacetate > Plumbane, bis(acetyloxy)diphenyl- $$$$ 174121 CML DOM 06261508302D 44 47 0 0 0 0 0 0 0 0999 V2000 12.7443 2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9401 2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6499 3.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9227 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3422 2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2900 -2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9997 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4684 -3.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7586 -4.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4193 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6151 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3248 0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5976 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0172 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1290 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1607 -4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0663 -3.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8879 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1433 -5.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 -1.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 3.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8562 3.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8214 0.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 3.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8705 -3.6832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7269 0.8768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3565 -4.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4335 -6.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0837 -2.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1955 -1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8356 -6.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -2.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 -2.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 4.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 2.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5628 -4.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6642 -3.7738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4161 -8.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 32 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 2 0 0 0 0 18 25 1 0 0 0 0 18 29 2 0 0 0 0 19 27 2 0 0 0 0 19 30 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 20 30 2 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 22 33 1 0 0 0 0 22 35 2 0 0 0 0 23 31 1 0 0 0 0 23 36 2 0 0 0 0 24 34 1 0 0 0 0 24 37 2 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 31 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 M END > 174121 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H24N8O5 > 505 > L-Glutamic acid, N-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]-1-naphthalenyl]carbonyl]- > N-[[4-[[(2,4-DIAMINO-6-PTERIDINYL)METHYL]METHYLAMINO]-1-NAPHTHALENYL]CARBONYL]-L-GLUTAMIC ACID, HYDRATE (4:3) > L-Glutamic acid, N-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]-1-naphthalenyl]carbonyl]-, hydrate (4:3) $$$$ 177365 CML DOM 06261508302D 36 38 0 0 0 0 0 0 0 0999 V2000 0.9240 5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 14.3236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 13.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 12.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 11.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 13.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 10.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6154 8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M CHG 2 30 1 31 -1 M END > 177365 > September 2014 > DTP/NCI DIS export via PP > 63345-17-5 > Consistent with Molecular Formula > C23H23N7O4S.2ClH > 566 > 1-Propanesulfonamide, 3-[(aminoiminomethyl)amino]-N-[4-[(3-nitro-9-acridinyl)amino]phenyl]-, dihydrochloride $$$$ 180973 CML DOM 06261508302D 41 42 0 0 0 0 0 0 0 0999 V2000 -14.4279 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2318 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5249 -12.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0249 -12.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0249 -12.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8298 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1289 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5308 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5308 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1289 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8298 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5249 -11.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5249 -14.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2259 -15.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8240 -15.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5380 -11.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5738 -10.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0152 -11.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5119 -11.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0347 -11.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4760 -10.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2318 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2318 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2318 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5308 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5308 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2318 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7270 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0260 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3250 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.6241 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3250 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 M END > 180973 > September 2014 > DTP/NCI DIS export via PP > 54965-24-1 > Consistent with Molecular Formula > C26H29NO.C6H8O7 > 564 > Tamoxifen citrate > Tamoxifen > Nolvadex > TMX > ICI 46474 citrate > Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propane-tricarboxylate (1:1) > Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) > Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) $$$$ 181486 CML DOM 06261508302D 43 50 0 0 0 0 0 0 0 0999 V2000 6.8605 -10.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -10.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7265 -10.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -12.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3818 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7898 -6.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 -3.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 -4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -5.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -3.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -7.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 -8.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -9.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2329 -10.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7575 -11.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5048 -11.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 -12.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2448 -12.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8245 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3238 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8112 -2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7385 -1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2260 -3.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9356 -2.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8023 -3.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4908 -7.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4908 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1917 -9.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7898 -9.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0889 -7.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0889 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7898 -11.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1918 -11.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4908 -12.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 -11.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 0.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4908 -13.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1918 -14.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0503 -5.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 38 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 6 43 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 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 20 2 0 0 0 0 19 21 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 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 32 2 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 37 41 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 M END > 181486 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C35H34N2O5 > 563 > Trigilletine $$$$ 184398 CML DOM 06261508302D 35 39 0 0 0 0 0 0 0 0999 V2000 -11.0124 -8.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -10.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -4.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -4.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4144 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4144 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7134 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7134 -10.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0124 -11.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3115 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3115 -10.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6105 -8.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6105 -11.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0124 -13.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 -10.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -5.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -7.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -3.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -5.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 23 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 20 1 0 0 0 0 17 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 2 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 31 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > 184398 > September 2014 > DTP/NCI DIS export via PP > 26055-63-0 > Consistent with Molecular Formula > C25H26O10 > 486 > AQUAYAMYCIN > Aquayamycin $$$$ 184403 CML DOM 06261508302D 31 32 0 0 0 0 0 0 0 0999 V2000 -7.3261 -9.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -3.7500 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -9.0001 -5.9462 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7501 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2501 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0001 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7501 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5001 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2501 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7501 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2501 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5001 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2501 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7501 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5001 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 -8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9242 -9.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9242 -10.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 -10.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.5001 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0001 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2501 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 1 21 1 0 0 0 0 3 20 2 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 15 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 2 -1 3 1 M END > 184403 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H14NO4.2C5H5N.2ClH.Cl > 575 $$$$ 192965 CML DOM 06261508302D 21 21 0 0 0 0 0 0 0 0999 V2000 3.3086 2.0490 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 8.6169 2.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6169 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 5.7239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8304 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2007 3.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4142 3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7846 3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9981 4.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9414 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 192965 > September 2014 > DTP/NCI DIS export via PP > 41992-22-7 > Consistent with Molecular Formula > C17H36GeN2.2ClH > 499 > SG > S 99 A > Spiro 32 > Spirogermanium compound > SPRIOGERMANIUM HYDROCHLORIDE > Spirogermanium hydrochloride > 2-Aza-8-germaspiro[4.5]decane-2-propanamine, 8,8-diethyl-N,N-dimethyl-, dihydrochloride $$$$ 240419 CML DOM 06261508302D 27 28 0 0 0 0 0 0 0 0999 V2000 -17.5245 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2745 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5245 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0245 -0.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -5.4707 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 1.0245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -14.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0245 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2745 -4.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7745 -4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 240419 > September 2014 > DTP/NCI DIS export via PP > 39669-49-3 > Consistent with Molecular Formula > C20H23Br2N3O2 > 497 > Benzoic acid, 2-[[4-[bis(2-bromopropyl)amino]-2-methylphenyl]azo]- $$$$ 243928 CML DOM 06261508302D 34 36 0 0 0 0 0 0 0 0999 V2000 3.9690 4.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 11.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 12.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 11.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 9.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 9.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 7.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 6.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 7.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 6.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 6.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 7.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 6.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 5.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 5.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 5.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 12.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 13.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 9.1575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1651 12.1575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4642 11.4075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 10.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2142 12.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7632 10.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0623 11.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 17.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 15.8941 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 15.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 14.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 16.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 M END > 243928 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H21N3O3S.CH4O3S > 504 > Ethanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]-, monomethanesulfonate $$$$ 245432 CML DOM 06261508302D 32 32 0 0 0 0 0 0 0 0999 V2000 -3.3481 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 6.0000 0.0000 O 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 -3.3481 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 12.7500 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 -4.4462 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 4.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 3.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 4.7010 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 3.7500 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 -7.2452 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 5.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 6.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 8.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 6.3756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 7.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 7.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 4.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 4.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 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 21 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 M END > 245432 > September 2014 > DTP/NCI DIS export via PP > 42936-80-1 > Consistent with Molecular Formula > C17H24ClN3O11 > 482 > Urea, N-(2-chloroethyl)-N-nitroso-N'-(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)- $$$$ 255109 CML DOM 06261508302D 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 > September 2014 > 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- $$$$ 258812 CML DOM 06261508302D 41 44 0 0 0 0 0 0 0 0999 V2000 -12.4478 -7.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4423 -1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 -9.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2516 -7.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4437 -2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7434 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0418 -2.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3415 -3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1453 -3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8456 -2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5473 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2475 -2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9492 -3.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3429 -4.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7448 -4.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1467 -4.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5486 -4.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9505 -4.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0445 -5.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4464 -5.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8483 -5.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2503 -5.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 -7.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6563 -10.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0459 -7.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3456 -7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0582 -10.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8497 -7.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8442 -1.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 -8.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -7.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -5.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 -3.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4349 -1.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 -1.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5548 -11.5508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 5 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 22 4 1 6 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 6 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 28 1 0 0 0 0 21 31 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 34 35 1 0 0 0 0 34 36 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M END > 258812 > September 2014 > DTP/NCI DIS export via PP > 70095-84-0 > Consistent with Molecular Formula > C29H33NO10.ClH > 592 > N,N-DIMETHYLDAUNOMYCIN HYDROCHLORIDE > N,N-Dimethyldaunomycin hydrochloride > N,N-Dimethyldaunorubicin hydrochloride > 5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-,hydrochloride > 5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, hydrochloride, (8S-cis)- > 5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-,hydrochloride, (8S-cis)- $$$$ 260610 CML DOM 06261508302D 40 45 0 0 0 0 0 0 0 0999 V2000 12.8264 6.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2745 -3.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 9.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 9.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 7.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 9.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 6.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 7.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 5.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1254 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8264 5.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1254 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8264 2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6764 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6764 -3.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3774 -3.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3774 -5.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9754 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9754 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2745 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6764 -6.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9754 -3.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2745 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5735 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9754 -5.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5735 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 4.5376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3774 -0.7743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9678 1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3774 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8725 1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8725 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4244 2.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7235 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 26 37 1 0 0 0 0 29 31 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 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 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > 260610 > September 2014 > DTP/NCI DIS export via PP > 67047-17-0 > Consistent with Molecular Formula > C34H34N4O2 > 531 > 1,6-Hexanediamine, N,N'-bis(3-methoxy-9-acridinyl)- $$$$ 267229 CML DOM 06261508302D 42 46 0 0 0 0 0 0 0 0999 V2000 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -3.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -1.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 5.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 5.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7158 7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1931 2.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2289 3.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7061 4.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 20 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 1 0 0 0 22 5 1 6 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 8 15 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 16 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 40 1 6 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 29 1 0 0 0 0 21 31 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 33 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 41 42 1 0 0 0 0 M END > 267229 > September 2014 > DTP/NCI DIS export via PP > 668-17-7 > Consistent with Molecular Formula > C30H35NO11 > 586 > PYRROMYCIN > PYRROMYCIN > Pyrromycin > WLN: L E6 C666 BV MVT&&&J DQ HQ H2 IVO1 OQ RQ FO- FT6OTJ B1 CQ DN1&1 > 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester, [1R-(1.alpha.,2.beta.,4.beta.)]- $$$$ 268251 CML DOM 06261508302D 41 43 0 0 0 0 0 0 0 0999 V2000 2.0490 -17.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -19.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -19.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -16.7865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 12 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 38 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > 268251 > September 2014 > DTP/NCI DIS export via PP > 67642-36-8 > Consistent with Molecular Formula > C29H49N7O5 > 576 > 4,6-DIDEOXY-4-[[[(14-METHYL-1-OXOPENTADECYL)AMINO]ACETYL]AMINO]-N-1H-PURIN-6-YL-.BETA.-L-GLUCOPYRANOSYLAMINE > .beta.-L-Glucopyranosylamine, 4,6-dideoxy-4-[[[(14-methyl-1-oxopentadecyl)amino]acetyl]amino]-N-1H-purin-6-yl- $$$$ 269148 CML DOM 06261508302D 40 45 0 0 0 0 0 0 0 0999 V2000 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 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 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4250 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3892 -0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 29 1 1 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 33 1 1 0 0 0 9 3 1 0 0 0 0 9 4 1 1 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 26 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 6 0 0 0 10 32 1 6 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 1 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 37 38 1 0 0 0 0 M END > 269148 > September 2014 > DTP/NCI DIS export via PP > 71628-96-1 > Consistent with Molecular Formula > C28H31NO10 > 542 > 7-OMEN > U-52047 > OMEN,7- > MENOGARIL > MENOGARIL > MENOGARIL > NSC 269148 > 7-O-Methylnogarol > 7-O-METHYLNOGAROL > 7(R)-O-Methylnogarol > 7-con-O-Methylnogarol > 2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 4-(dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl- > 2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 4-(dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-, (2.alpha.,3.beta.,4.alpha.,5.beta.,6.alpha.,11.alpha.,13.alpha.)- (P)- $$$$ 269754 CML DOM 06261508302D 42 46 0 0 0 0 0 0 0 0999 V2000 15.4594 -3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2201 -4.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1332 -4.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0473 -5.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2201 -3.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8399 -6.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7877 -3.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7229 -4.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2709 -6.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0565 -5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6510 -4.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6824 -3.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -2.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6672 -7.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 -7.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7392 -5.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4782 -5.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3766 -1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 -7.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4593 -5.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0819 -5.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5494 -0.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9803 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4520 -8.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9092 -6.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8584 -3.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7567 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 -3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3604 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2893 -4.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 -0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 -1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7405 3.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -5.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8076 -1.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 4.6467 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 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 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 34 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 14 1 0 0 0 0 16 19 1 0 0 0 0 35 36 1 0 0 0 0 20 40 1 0 0 0 0 33 41 1 0 0 0 0 39 42 1 0 0 0 0 M END > 269754 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H40O10 > 549 > B2 > B800157F248 > Modified new trichothecene > BACCHARIS PRINCIPLE B-2 (B800157F248 AND K381) > 7'-DEOXO-2'-DEOXY-4',8-DIHYDROXY-7'-(1-HYDROXYETHYL)VERRUCARIN A > Verrucarin A, 7'-deoxo-2'-deoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)- > Verrucarin A, 7'-deoxy-2'-deoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)- $$$$ 276299 CML DOM 06261508302D 33 38 0 0 0 0 0 0 0 0999 V2000 -14.3491 -6.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0501 -5.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7510 -6.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0501 -4.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4520 -5.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7510 -3.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8423 -5.8334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4520 -4.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3628 -2.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0923 -4.5343 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -9.1530 -3.4737 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.8628 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0598 -5.6224 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.3766 -3.2161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 -4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0929 -7.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 -3.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 -5.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -7.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -2.5763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -2.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -5.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -8.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0223 -1.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2760 -0.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1369 -7.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3491 -3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3491 -7.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6482 -5.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 13 2 0 0 0 0 17 14 2 0 0 0 0 18 15 2 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 20 2 0 0 0 0 23 22 1 0 0 0 0 8 6 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 17 15 1 0 0 0 0 19 18 1 0 0 0 0 22 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 14 28 1 0 0 0 0 9 29 1 0 0 0 0 7 30 1 0 0 0 0 4 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 M CHG 2 11 1 13 1 M END > 276299 > September 2014 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - Could not find formula fragment for C10H12N10PtS2++ in C10H8N10PtS2 > C10H8N10PtS2 > 527 > Platinum, bis(2-amino-1,9-dihydro-6H-purine-6-thionato-N7,S6)- $$$$ 285223 CML DOM 06261508302D 40 44 0 0 0 0 0 0 0 0999 V2000 -8.6442 -4.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8480 -9.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -7.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -4.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -11.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 -15.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -13.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 -10.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -13.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 -4.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -5.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -5.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 -6.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -7.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -11.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -11.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -11.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -12.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2950 -6.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7908 -6.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6358 -7.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9849 -8.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6442 -7.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4891 -8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 -8.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 -12.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7277 -12.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5727 -13.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 -15.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -14.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4261 -15.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -14.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8299 -10.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3257 -9.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1316 -7.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -8.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7668 -16.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2626 -16.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0685 -13.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -15.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 19 1 0 0 0 0 2 25 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 11 4 1 1 0 0 0 5 15 2 0 0 0 0 5 26 1 0 0 0 0 6 32 2 0 0 0 0 7 16 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 16 8 1 1 0 0 0 9 18 1 0 0 0 0 9 40 1 1 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 36 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 39 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 M END > 285223 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H14N2O4.C13H14N2O4 > 525 > NEOTHRAMYCIN > Neothramycin > Neothramycin A > Neothramycin B > Neothramycin A and neothramycin B > 5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-, mixt. wtih 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one $$$$ 288010 CML DOM 06261508302D 33 35 0 0 0 0 0 0 0 0999 V2000 2.0490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 7.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 6.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5571 5.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 6.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 8.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 9.6761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 7.7585 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 6.0132 8.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6590 4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0488 5.3740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 3.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1299 4.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9981 -0.3836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5897 2.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0888 2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7930 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4991 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7042 -1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7024 -1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 -2.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6754 11.1761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 288010 > September 2014 > DTP/NCI DIS export via PP > 56457-10-4 > Consistent with Molecular Formula > C25H29ClN4O2.ClH > 489 > 1H-Benz[g]indazole-3-carboxamide,1-(4-chlorophenyl)- N-[2-(diethylamino)ethyl]-4,5-dihydro-7-methoxy-, monohydrochloride $$$$ 290205 CML DOM 06261508302D 39 43 0 0 0 0 0 0 0 0999 V2000 16.3213 4.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2099 6.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 3.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6345 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9307 1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5231 3.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7289 3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6175 5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8193 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0251 3.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9137 6.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0365 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 5.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 3.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 6.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8404 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9348 3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3327 1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7346 1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9250 3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2212 3.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6232 3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8136 5.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1366 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3270 3.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2156 5.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5118 6.0814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 3.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1098 6.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1309 3.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4384 0.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 3.0028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 7.5126 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21.5061 7.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 5 2 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 21 2 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 33 1 0 0 0 0 23 30 1 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 28 34 2 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 31 32 1 0 0 0 0 32 39 1 0 0 0 0 M END > 290205 > September 2014 > DTP/NCI DIS export via PP > 43000-65-3 > Consistent with Molecular Formula > C31H44Cl2N2O3 > 564 > 17a-Aza-D-homoandrostan-17-one, 3-[[[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy]-, (3.beta.,5.alpha.)- $$$$ 305222 CML DOM 06261508302D 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 > September 2014 > 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)- $$$$ 328166 CML DOM 06261508302D 40 45 0 0 0 0 0 0 0 0999 V2000 2.6345 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 -1.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -2.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -3.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 2.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 0.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 3.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 3.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 3.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 4.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 0.7343 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 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 36 37 1 0 0 0 0 21 39 1 0 0 0 0 29 40 1 0 0 0 0 M END > 328166 > September 2014 > DTP/NCI DIS export via PP > 87532-30-7 > Consistent with Molecular Formula > C27H34O11 > 535 > 8B-Hydroxy-9B,10B-epoxyverrucarin A > VERRUCARIN A, 8B-HYDROXY-9B,10B-EPOXY > (8.BETA.,9.BETA.,10.BETA.)-9,10-EPOXY-9,10-DIHYDRO-1-HYDROXYVERRUCARIN A > Verrucarin A, 9,10-epoxy-9,10-dihydro-8-hydroxy-, (8.beta.,9.beta.,10.beta.)- $$$$ 330500 CML DOM 06261508302D 40 41 0 0 0 0 0 0 0 0999 V2000 4.7639 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 3.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -3.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -3.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 4.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 3.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 3.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -0.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -4.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -5.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 19 2 0 0 0 0 7 14 1 0 0 0 0 7 20 2 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 35 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > 330500 > September 2014 > DTP/NCI DIS export via PP > 73341-73-8 > Consistent with Molecular Formula > C30H44N2O8 > 561 > MACBECIN II > Macbecin II > MACBECIN II > Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-O-methyl- > Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-o-methyl-, (6S,15R)- > 2-Azabicyclo[16.3.1]docosane, geldanamycin deriv. > Geldanamycin, 18,21-didehydro-6,17-didemethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxy-6-methyl-11-O-methyl-, (6S,15R)- $$$$ 330516 CML DOM 06261508302D 39 43 0 0 0 0 0 0 0 0999 V2000 -7.5447 -12.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8839 -8.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3839 -11.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1594 -14.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 -15.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6339 -9.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 -12.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 -13.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 -15.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3839 -8.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 -9.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 -11.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6339 -7.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3839 -5.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 -14.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 -8.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -12.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -13.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 -7.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -11.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -8.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -8.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -10.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 -6.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -6.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -7.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2947 -13.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6339 -7.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8839 -11.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6339 -4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -10.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -8.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -7.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -4.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -4.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -2.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 18 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 M END > 330516 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C30H32O9 > 537 > SCHISANTERIN A > Schisantherin A > Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer $$$$ 330753 CML DOM 06261508302D 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 > September 2014 > DTP/NCI DIS export via PP > 27548-93-2 > Consistent with Molecular Formula > C31H38O11 > 587 > Baccatin III $$$$ 345647 CML DOM 06261508302D 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 > September 2014 > 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- $$$$ 354844 CML DOM 06261508302D 37 41 0 0 0 0 0 0 0 0999 V2000 3.7361 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 3.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -2.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 -0.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8294 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -4.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1284 -2.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9323 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 -1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1284 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 3.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 6.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 6.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5303 6.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 37 1 0 0 0 0 19 32 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 M END > 354844 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H28O9 > 509 > ALBACARCIN V > ALBACARCIN V > Albacarcin V > VIRENOMYCIN V > 6H-Benzo[d]naphtho[1,2-b]pyran-6-one,4-(6-deoxy-3-C-methyl-.beta.-D-gulopyranosyl-8-ethenyl-1-hydroxy-10,12-dimethoxy- > 6H-Benzo[d]naphtho[1,2-b]pyran-6-one, 4-(6-deoxy-3-C-methyl-.beta.-D-gulopyranosyl)-8-ethenyl-1-hydroxy-10,12-dimethoxy- $$$$ 361813 CML DOM 06261508302D 36 42 0 0 0 0 0 0 0 0999 V2000 -5.7106 4.7690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 6.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 6.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 3.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 4.8614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 6.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 5.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 7.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 6.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 7.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 8.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 7.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 10.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 10.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 11.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 9.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 10.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 10.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 11.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 12.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 14.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 12.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 13.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 13.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 12.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 16.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 16.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 17.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 17.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 19.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 19.0544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2099 4.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 4.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 15.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 20.3297 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 33 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 35 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 36 1 0 0 0 0 M END > 361813 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H36N6O4 > 497 > 4,8-Ethenopyrrolo[3',4':3,4]cyclobut[1,2-f]isoindole- 1,3,5,7(2H,6H)-tetrone, 3a,3b,4,4a,7a,8,8a,8b-octahydro- 2,6-bis[(4-methyl-1-piperazinyl)methyl]- $$$$ 363744 CML DOM 06261508302D 38 41 0 0 0 0 0 0 0 0999 V2000 19.0503 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6850 13.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5850 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5850 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2860 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4918 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2860 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4918 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9783 11.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2283 12.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4272 14.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6879 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0899 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9899 14.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0389 12.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6879 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0899 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6772 15.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5363 12.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2889 13.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0899 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3918 13.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4814 16.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9409 15.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4409 12.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6909 13.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.0899 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0928 13.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 30 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 28 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 33 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 32 36 1 0 0 0 0 34 36 2 0 0 0 0 35 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 M END > 363744 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H20N2O.C10H16O4S > 513 $$$$ 363998 CML DOM 06261508302D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.5711 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -13.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -14.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -20.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -19.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -17.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -17.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -15.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -19.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -17.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -14.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -13.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 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 28 29 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 M END > 363998 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H32N4O4.2ClH > 513 > Anthracene-9,10-dione, 1,5-bis[3-[[(2-hydroxyethyl)amino] propyl]amino]-9,10-dihydro-, dihydrochloride $$$$ 603624 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.5736 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.7745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 7.7745 0.0000 N 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 -3.3856 7.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 8.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 12.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 14.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 12.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 13.0245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 14.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 11.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 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 28 31 1 0 0 0 0 29 30 2 0 0 0 0 M END > 603624 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H20Cl2N6O3S > 483 $$$$ 617570 CML DOM 06261508302D 35 40 0 0 0 0 0 0 0 0999 V2000 -4.4480 12.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 11.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 9.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 9.0204 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1490 9.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 11.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 8.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 7.1322 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6469 8.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 7.1322 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.1460 8.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 7.5204 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 -2.9206 5.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 5.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 6.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9754 5.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 5.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 6.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 4.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8912 3.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5030 1.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 4.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 3.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 1.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 6.0204 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -7.2188 5.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6460 6.3852 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 14 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 33 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 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M CHG 6 4 1 9 1 11 1 13 2 32 -1 35 -1 M END > 617570 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Ni(a13) connected atoms =[ N N N O O Cl ] > C23H21ClN5NiO4.Cl > 561 > Benzoic acid, 2-hydroxy-, (2,6-pyridinediyldiethylidyne) dihydrazide, nickel complex > Nickel(1+), chloro[[2-hydroxybenzoic acid(2,6-pyridinediyl diethylidyne)dihydrazidato](2-)]-, chloride, (OC-6-43) $$$$ 623093 CML DOM 06261508302D 39 42 0 0 0 0 0 0 0 0999 V2000 -8.5442 10.9738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 10.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 8.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 7.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 7.9738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 8.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 10.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 10.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 10.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 10.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 12.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 13.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 12.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 13.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 14.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 15.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5443 15.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 16.2238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 14.1747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.2943 16.7728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 7.9738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 5.7238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 6.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.7238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 4.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 3.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 3.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 10.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 12.4738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 10.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 10.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 10.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 10.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 12.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 13.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 21 2 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 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 34 39 2 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 M END > 623093 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H17F3N6O2S3 > 587 $$$$ 623095 CML DOM 06261508302D 34 37 0 0 0 0 0 0 0 0999 V2000 -11.8742 -3.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3414 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8049 -4.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2721 -5.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8012 -5.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3340 -5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8705 -4.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3451 -2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8123 -2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8160 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3525 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8853 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8816 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4143 -0.4867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9508 0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9545 2.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4836 1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0164 1.5637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.1717 -0.2154 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.7955 2.7190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.1204 -6.4509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9069 -5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3705 -4.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4888 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4803 -6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3656 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -4.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 -2.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 -2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 -3.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 34 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 29 33 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 M END > 623095 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H16F3N5O3S > 487 $$$$ 635544 CML DOM 06261508302D 31 33 0 0 0 0 0 0 0 0999 V2000 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6471 6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9462 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 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 7.2452 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 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 13.7404 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 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 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 4 7 1 8 -1 11 1 12 -1 M END > 635544 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C19H13Cl3N4O5 > 484 $$$$ 638646 CML DOM 06261508302D 36 38 0 0 0 0 0 0 0 0999 V2000 0.3991 3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 4.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 6.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 6.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 4.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 4.9935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 2.3955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 4.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 6.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 6.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 4.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 7.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 7.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 8.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 8.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 7.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3991 8.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8991 8.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 10.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3991 11.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 12.7878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8991 11.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6491 12.7878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.6491 10.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 10.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 10.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 11.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 12.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 12.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 14.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 14.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 12.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 11.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 11.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 16.0354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 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 M END > 638646 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H24Cl4N2O3.ClH > 591 > STREPTOMYCES ISOLATE > 4-Piperidinone, 3,5-bis[(3,4-dichlorophenyl)methylene]- 1-[3-(4-morpholinyl)-1-oxopropyl]-, monohydrochloride $$$$ 640584 CML DOM 06261508302D 35 39 0 0 0 0 0 0 0 0999 V2000 -1.1379 -3.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -6.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -7.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -8.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -9.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -10.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -9.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -8.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 -3.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -1.5737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -3.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -5.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -2.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 0.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 1.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 3.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4872 4.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7007 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -10.2283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -11.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 640584 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H19Cl2N3OS > 516 $$$$ 640637 CML DOM 06261508302D 38 42 0 0 0 0 0 0 0 0999 V2000 -3.1479 -8.0486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -8.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -8.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -6.5486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -5.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -6.5486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -13.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -8.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -10.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -8.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -8.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -4.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -3.5486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0451 3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0451 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3441 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3441 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -2.0486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -4.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 36 2 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 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 2 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 640637 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C31H24N6S > 513 $$$$ 640638 CML DOM 06261508302D 31 34 0 0 0 0 0 0 0 0999 V2000 -6.7697 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2745 0.0000 N 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 -5.4706 -10.0245 0.0000 N 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 -10.6668 -7.0245 0.0000 C 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 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -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 -11.9658 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -13.7745 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -12.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -11.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -10.0245 0.0000 Br 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 Br 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 2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -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 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 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 M END > 640638 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H19Br2N5 > 537 $$$$ 640985 CML DOM 06261508302D 36 40 0 0 0 0 0 0 0 0999 V2000 -4.5898 5.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 4.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 3.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 3.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 4.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 3.8838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 6.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 6.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 8.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 5.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 4.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 3.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 3.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 4.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 6.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 2.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 7.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 7.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 9.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 10.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 9.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 10.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 11.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 12.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 13.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 13.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 11.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 11.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 12.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 640985 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C30H23NO5 > 478 $$$$ 641233 CML DOM 06261508302D 41 46 0 0 0 0 0 0 0 0999 V2000 5.9461 14.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2451 15.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 14.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 13.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2451 12.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 13.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8432 12.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8432 11.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 10.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 11.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 10.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1422 13.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 10.2718 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 8.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 8.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 8.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 8.7718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 2.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9214 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3886 0.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9288 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4616 3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3558 3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7740 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 30 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 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 2 0 0 0 0 39 40 1 0 0 0 0 M END > 641233 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C32H18ClNO7 > 564 > 2-Naphthalenebutanamide, N-(3-chloro-1,4-dihydro- 1,4-dioxo-2-naphthalenyl)-.beta.-(1,3-dihydro-3-oxo- 1-isoindolyl)-.alpha.-,-.gamma.-dioxo- $$$$ 641240 CML DOM 06261508302D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.5490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 O 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 11.1423 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 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 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 641240 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H20N2O7 > 496 $$$$ 641245 CML DOM 06261508302D 40 44 0 0 0 0 0 0 0 0999 V2000 19.2111 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2745 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 2 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 29 34 2 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 M END > 641245 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C30H17ClN2O7 > 553 > Benzenebutanamide, N-(3-chloro-1,4-dihydro-1,4-dioxo- 2-naphthalenyl)-.alpha.,.gamma.-dioxo-2-(3,4-dihydro- 3,4-dioxo-2-naphthalenyl)- $$$$ 641250 CML DOM 06261508302D 35 38 0 0 0 0 0 0 0 0999 V2000 -11.3163 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -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 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 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 -7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -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 -10.0173 -11.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3163 -16.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2135 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2135 -14.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 22 2 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 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 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 35 2 0 0 0 0 28 29 1 0 0 0 0 28 34 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 641250 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H16Cl2N2O5 > 507 $$$$ 642033 CML DOM 06261508302D 35 37 0 0 0 0 0 0 0 0999 V2000 -12.7159 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8497 -4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 -5.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 -4.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -2.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 3.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 -5.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4083 -4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7383 -6.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 31 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 25 34 1 0 0 0 0 26 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 31 32 1 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > 642033 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H28N6O4 > 477 $$$$ 659999 CML DOM 06261508302D 28 29 0 0 0 0 0 0 0 0999 V2000 -13.2649 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -7.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -13.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3677 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -12.2746 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -9.3677 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3677 -13.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -9.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -13.1986 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 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 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 659999 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H21BrN2O6.ClH > 478 > Naphthalene-1,4-dione, 2-bromo-5,8-dihydroxy- 3-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-, hydrochloride $$$$ 642040 CML DOM 06261508302D 39 42 0 0 0 0 0 0 0 0999 V2000 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 0.7500 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 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 12.4413 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 O 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 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 5.2500 0.0000 N 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 17.6375 3.0000 0.0000 C 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 20.2356 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 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 11 12 1 0 0 0 0 11 18 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 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 2 0 0 0 0 33 34 2 0 0 0 0 33 39 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 38 1 0 0 0 0 M END > 642040 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H23N3O7 > 526 $$$$ 644794 CML DOM 06261508302D 36 39 0 0 0 0 0 0 0 0999 V2000 6.7219 9.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 10.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 11.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 12.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6036 11.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 9.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 10.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 11.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 12.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 13.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 8.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6526 8.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1162 6.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6563 9.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1928 10.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1236 8.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1273 10.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6637 11.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1965 11.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 7.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 7.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 5.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 5.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 4.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 5.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 6.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 6.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 5.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6674 12.5499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7330 13.1737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 3.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 2.0265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 2.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 4.1449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END > 644794 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C25H14Cl2F3NO5 > 536 $$$$ 653000 CML DOM 06261508302D 39 39 0 0 0 0 0 0 0 0999 V2000 8.5442 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 8.2500 0.0000 N 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 16.3385 8.2500 0.0000 C 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 13.7404 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 6.0000 0.0000 N 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 17.6375 6.0000 0.0000 C 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 7.2452 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 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 4.6471 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 30 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 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 25 26 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 653000 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H48N12O6 > 565 > Hexahydroxyethylaminomethyl melamine $$$$ 654259 CML DOM 06261508302D 33 34 0 0 0 0 0 0 0 0999 V2000 1.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 2.0490 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 14.2500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 10.0442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 11.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 5.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 8.5442 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 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 29 30 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 M END > 654259 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H19BrN6O4.ClH > 536 > Glycylaminophenylbenzoylurea (HCl salt) $$$$ 657457 CML DOM 06261508302D 33 36 0 0 0 0 0 0 0 0999 V2000 6.4606 5.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 5.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 5.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 3.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 3.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3577 5.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6568 5.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8135 3.6983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2808 3.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8909 2.0161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0308 4.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0271 5.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3389 7.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3827 1.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4600 0.1771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9928 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2428 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2465 -1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6168 -1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9346 -3.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0493 -4.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7374 -5.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3108 -6.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1961 -5.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5080 -3.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9990 -7.7936 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 1.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 2.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 5.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 5.1901 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 32 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 M END > 657457 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H19BrN4O4S2 > 547 $$$$ 657722 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.1250 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 7.1986 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 6.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 6.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 7.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 4.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 7.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 10.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 10.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 8.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 7.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 6.2476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 4.9486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 4.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 8.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3211 8.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8211 8.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5711 10.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8211 11.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3211 11.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 10.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 10.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5711 7.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 7.5466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 23 2 0 0 0 0 11 32 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 657722 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H21Cl2NO4S > 490 > 3-(2-chlorobenzylsulfonyl)-3-(2-chlorophenyl)-N-(2,6-dimethylphenyl)-2-oxopropanamide $$$$ 657799 CML DOM 06261508302D 34 34 0 0 0 0 0 0 0 0999 V2000 -15.6423 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9413 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3433 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3433 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6423 -6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9413 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2404 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5394 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2404 -6.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5394 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0442 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7452 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4461 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4461 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1471 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8481 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1447 -11.3433 0.0000 Cl 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 -0.7500 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 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 30 1 0 0 0 0 24 29 1 0 0 0 0 25 32 3 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 M END > 657799 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H38N2O4.ClH > 491 > VERAPAMIL HYDROCHLORIDE > (+-)-Verapamil hydrochloride $$$$ 658139 CML DOM 06261508302D 38 43 0 0 0 0 0 0 0 0999 V2000 -7.5386 -11.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 -10.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -11.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -13.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 -13.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5386 -13.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -11.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 -12.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -13.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -12.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -13.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -15.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 -15.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -9.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -9.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 -14.1352 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8431 -12.9217 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5715 -15.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 -16.2487 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1754 -17.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 -16.0919 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.8377 -10.9514 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.8377 -9.4514 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.1367 -11.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -4.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -4.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -5.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 -6.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 -7.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 -6.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -7.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 -6.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -6.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -7.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -8.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -5.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -8.0728 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 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 38 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 24 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 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 38 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 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 M CHG 6 16 1 17 -1 19 1 21 -1 22 1 23 -1 M END > 658139 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H15N5O6 > 505 > 9H-Fluoren-9-one, 2,4,7-trinitro-, (9,10-dihydroanthracen- 9-ylidene)hydrazone $$$$ 658350 CML DOM 06261508302D 34 37 0 0 0 0 0 0 0 0999 V2000 13.7535 7.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8718 6.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7535 5.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1800 5.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1800 7.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3718 6.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6218 5.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1218 5.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3936 8.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7639 7.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9207 6.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9774 8.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 4.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 4.2152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 5.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 6.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2401 6.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7036 7.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1708 8.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2401 4.0233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 3.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 3.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 3.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 1.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3477 7.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5613 8.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9316 8.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0884 6.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8749 5.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5045 6.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2910 5.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 24 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 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > 658350 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C24H24N6O2S2 > 493 $$$$ 670140 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 -5.8189 -8.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 -9.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -10.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -11.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 -9.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -9.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -10.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -11.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -9.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 -10.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 -11.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -12.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -7.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -7.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -12.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 -12.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -5.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -4.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -4.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -4.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -6.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -5.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -13.5026 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -14.1260 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 670140 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H15Br2NO2 > 485 > 5H-Dibenzo[a,d]cyclohepten-5-imine, 10,11-dibromo- 10,11-dihydro-N-(benzoyloxy)- $$$$ 671136 CML DOM 06261508302D 37 41 0 0 0 0 0 0 0 0999 V2000 -4.8322 -9.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -9.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -9.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -11.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -12.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -11.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -16.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -15.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -16.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -18.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -18.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -18.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -12.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -11.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -12.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -13.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -14.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -13.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -14.3696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -14.0831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -12.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -9.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -11.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 -10.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -9.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 -9.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -6.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -5.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -4.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 -5.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -7.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -7.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -12.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 -14.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 -11.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 -3.4084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 -8.4910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 32 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 671136 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H16Cl2N2O4S2 > 567 > Benzoic acid, 2,4-dichloro-, 6-acetyl-1,2,3,4-tetrahydro- 4-oxo-1,3-diphenyl-2-thioxothieno[2,3-d]pyrimidin-5-yl ester $$$$ 671394 CML DOM 06261508302D 41 45 0 0 0 0 0 0 0 0999 V2000 1.3273 -11.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 -12.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -13.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -13.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -11.7111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -9.6338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -10.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -14.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 -14.8851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -12.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 -11.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 -10.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 -9.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 -8.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -9.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -13.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 -13.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 -11.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -10.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -10.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 -11.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 -12.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 -8.7111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 -7.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1928 -9.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 -17.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -18.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -19.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -18.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -16.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -15.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -15.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -17.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -18.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -18.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -16.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 -20.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -21.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -19.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -21.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 32 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 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 23 25 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 29 38 1 0 0 0 0 30 31 2 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 M END > 671394 > September 2014 > DTP/NCI DIS export via PP > 128944-81-0 > Consistent with Molecular Formula > C32H31N5O3S > 566 > 1-p-Anisyl-3-(N,N-dimethyl-p-aminophenyl)-4,5-bis(p-anisylimino)imidazolidin-2-thione $$$$ 679524 CML DOM 06261508302D 38 42 0 0 0 0 0 0 0 0999 V2000 -11.8265 -5.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8338 -7.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5384 -7.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2357 -7.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2284 -5.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5238 -4.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2508 -5.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1384 -6.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1089 -4.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7123 -3.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2049 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7074 -3.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6983 -2.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1731 -3.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1822 -4.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2626 -7.6214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5456 -9.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9403 -7.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9560 -2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 -2.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6997 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9435 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4435 0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -5.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 -6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -7.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -5.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -6.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6432 -4.9981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3242 -3.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 -6.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 18 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 29 36 1 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 32 35 1 0 0 0 0 33 34 2 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 M END > 679524 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H20N2O8S > 533 > Benzo[1,2-b:4,3-b']dipyrrole-2,8-dicarboxylic acid, 4,5-dihydro-3-[(4-methylphenyl)sulfonyl]-4,5-dioxo-, phenylmethyl methyl diester $$$$ 679527 CML DOM 06261508302D 34 37 0 0 0 0 0 0 0 0999 V2000 -10.3385 5.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4528 4.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3505 2.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0392 4.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6691 5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 5.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8661 6.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 6.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 8.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 8.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 9.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 9.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 3.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 3.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 1.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 2.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -0.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 5.0205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 6.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 4.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8422 2.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4959 6.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2827 7.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8664 7.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0238 8.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3943 9.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2765 10.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7682 10.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3778 9.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4956 7.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8860 9.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 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 2 0 0 0 0 M END > 679527 > September 2014 > DTP/NCI DIS export via PP > 106674-01-5 > Consistent with Molecular Formula > C25H22N2O6S > 479 $$$$ 681744 CML DOM 06261508302D 42 45 0 0 0 0 0 0 0 0999 V2000 -13.4735 4.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3819 -1.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9737 4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2007 2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7009 2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9279 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4281 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6089 -2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8816 -1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6547 0.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6084 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1082 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8349 -3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0619 -5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5621 -4.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8354 -3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 -2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3824 -1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -3.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 -3.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0624 -4.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2465 5.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2002 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7462 5.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5197 6.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0199 6.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2932 7.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0662 9.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5660 9.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2927 7.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4272 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6542 0.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7000 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4267 1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9265 1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6995 2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9727 3.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4730 3.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 3 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 35 1 0 0 0 0 27 37 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 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 2 0 0 0 0 35 36 3 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 M END > 681744 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C36H34N4O2 > 555 $$$$ 686349 CML DOM 06261508302D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3727 5.7135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2544 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3727 3.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8606 6.8817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 8.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 8.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 6.8817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 1.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 9.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 9.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 10.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 12.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 9.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 10.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7706 9.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 7.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 23 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 686349 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H12O9S5 > 509 > Spiro[1,3-dithiole-2,7'(3'H)-[1,2]dithiolo[4,3-b]- thiopyran]-4,5,5',6'-tetracarboxylic acid, 3'-oxo-, tetramethyl ester $$$$ 687330 CML DOM 06261508302D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.0525 6.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 8.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 9.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 8.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 6.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 5.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 8.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 6.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 5.2079 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 4.1473 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 4.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 4.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 2.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 5.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 3.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 2.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 2.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 12.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 11.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 11.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 12.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 13.6273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 13.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 12.8245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 11.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 10.5162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 15.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1738 5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9238 3.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9238 6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 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 26 27 2 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > 687330 > September 2014 > DTP/NCI DIS export via PP > 160056-49-5 > Consistent with Molecular Formula > C22H40N6O4Si2 > 509 > 9H-Purin-6-amine, 9-[2-amino-2-deoxy-3,5- O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]- .beta.-D-ribofuranosyl]- > Adenosine, 2'-amino-2'-deoxy-3',5'- O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]- $$$$ 690634 CML DOM 06261508302D 39 44 0 0 0 0 0 0 0 0999 V2000 -2.5956 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 -0.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 1.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -2.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 2.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 3.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 3.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 -2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.9346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 -0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -2.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -4.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 -5.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -4.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 2.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 2.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 0.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 4.3925 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1192 3.9343 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8648 5.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.4617 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7185 1.6621 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9297 3.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 34 1 0 0 0 0 29 37 1 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 4 31 1 32 -1 34 1 35 -1 M END > 690634 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H22N6O4 > 519 $$$$ 699479 CML DOM 06261508302D 38 41 0 0 0 0 0 0 0 0999 V2000 6.7502 6.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 5.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 4.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3482 5.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3482 6.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7748 5.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6565 6.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7748 7.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6565 3.8132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0831 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0831 5.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2383 8.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7056 9.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7093 8.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1765 8.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6400 9.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6363 10.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1691 10.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1930 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2502 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17.1072 10.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5707 11.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1109 9.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2966 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1398 1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3533 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7237 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8805 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6669 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9372 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 M CHG 2 10 1 24 -1 M END > 699479 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H23ClN3.CF3O3S > 562 $$$$ 5159 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 703550 CML DOM 06261508302D 38 40 0 0 0 0 0 0 0 0999 V2000 -19.2030 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2030 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9039 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6049 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6049 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9039 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9039 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2030 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6049 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3058 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6049 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0068 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0068 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7077 -9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7077 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0068 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0068 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7077 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4087 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4087 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7078 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4087 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1097 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1097 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4087 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7078 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8107 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8107 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.9039 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0068 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7077 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 3 0 0 0 0 33 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > 703550 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H29N7O > 492 $$$$ 700582 CML DOM 06261508302D 32 34 0 0 0 0 0 0 0 0999 V2000 -9.8362 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8969 -1.8107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8969 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8362 -4.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2755 -1.8107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3362 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.2334 -3.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9987 -5.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5172 -5.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8362 -7.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6532 -8.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1511 -8.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0594 -6.5338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.5699 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8279 -4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1644 -3.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9681 -9.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4224 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2755 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3362 -4.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -3.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1737 -5.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6552 -5.7079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3362 -7.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5192 -8.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 -8.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 -6.5339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -3.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 -9.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 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 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 M END > 700582 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H36N4S6 > 549 > [1,2,3,4]tetrathiocino[5,6-d:7,8-d']diimidazole -2,9-dithione, 1,3,8,10-tetrabutyl-1,2,3,8,9,10-hexahydro- $$$$ 7525 CML DOM 06261508302D 52 58 0 0 0 0 0 0 0 0999 V2000 -12.0186 -14.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6834 -13.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3285 -9.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2266 -8.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -9.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -7.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -2.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -0.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -7.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -7.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -7.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -9.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -6.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -6.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -9.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -8.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -7.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -8.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7512 -7.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6329 -6.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1247 -6.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -10.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -9.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7348 -8.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -10.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8531 -9.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8367 -9.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9550 -10.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5651 -12.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9386 -11.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0569 -12.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8573 -15.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1998 -17.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7034 -17.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8646 -16.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5222 -14.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0386 -18.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1925 -17.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3537 -15.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3610 -16.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6670 -13.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3683 -16.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4468 -11.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4632 -10.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -6.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -10.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 41 1 0 0 0 0 2 34 1 0 0 0 0 2 41 1 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 29 4 1 1 0 0 0 4 32 1 0 0 0 0 22 5 1 6 0 0 0 23 6 1 1 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 15 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 1 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 1 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 35 48 1 0 0 0 0 36 46 1 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 45 1 0 0 0 0 40 41 1 0 0 0 0 40 47 1 0 0 0 0 43 44 1 0 0 0 0 M END > 7525 > September 2014 > DTP/NCI DIS export via PP > 124-99-2 > Consistent with Molecular Formula > C36H52O13 > 693 > SCILLAREN A > Scillaren A > Transvaalin > Glucoproscillaridin A > .alpha.-L-Mannopyranoside, scillarenin-3 6-deoxy-4-O- .beta.-D-glucopyranosyl- > Bufa-4,20,22-trienolide, 3-[(6-deoxy-4-O-.beta.-D-glucopyranosyl-.alpha.-L-mannopyranosyl)oxy]-14-hydroxy-, (3.beta.)- $$$$ 7530 CML DOM 06261508302D 63 70 0 0 0 0 0 0 0 0999 V2000 21.4454 6.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4454 4.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7444 4.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0435 4.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0435 6.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7444 7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3425 4.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6416 4.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6416 6.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3425 7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9406 7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9406 8.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6416 9.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3425 8.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3672 6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2489 7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3672 9.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8307 10.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2573 11.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2573 12.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8307 12.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9490 11.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4708 13.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0974 10.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0974 5.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6416 7.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3425 5.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0435 7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7444 8.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0435 3.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1464 4.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8473 4.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3701 5.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3176 3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1992 5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6764 5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7289 6.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4159 6.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0572 2.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6476 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9001 6.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6011 5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 4.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8876 2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8875 5.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4780 3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2175 4.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 3.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 6.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 6.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 7.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0465 3.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 3.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 2.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7860 0.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 1 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 30 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 1 0 0 0 10 14 1 0 0 0 0 10 27 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 28 29 2 0 0 0 0 31 32 1 0 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 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 43 58 1 0 0 0 0 44 45 1 0 0 0 0 44 63 1 0 0 0 0 45 46 1 0 0 0 0 45 62 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 51 59 1 0 0 0 0 52 53 1 0 0 0 0 52 61 1 0 0 0 0 53 54 1 0 0 0 0 53 60 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > 7530 > September 2014 > DTP/NCI DIS export via PP > 33279-57-1 > Consistent with Molecular Formula > C42H64O19 > 873 > STROPHANTHOSIDE-K > k-Strophanthoside > Card-20(22)-enolide, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.6)-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-2,6-dideoxy-3-O-methyl-.beta.-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)- $$$$ 19990 CML DOM 06261508302D 56 59 0 0 0 0 0 0 0 0999 V2000 4.7504 -14.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -14.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -15.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1017 -18.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3370 -11.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6572 -13.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3164 -2.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1238 -6.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0451 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2041 -5.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4309 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2009 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 -2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -3.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0592 -13.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -3.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -5.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3653 -14.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7673 -14.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3321 -15.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8346 -15.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -6.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3794 -16.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7815 -16.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3591 -14.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -7.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0875 -16.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4965 -16.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -9.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -13.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -12.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6430 -12.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -4.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -5.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 -1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4919 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 -0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3379 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -12.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1776 -1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9073 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6774 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8728 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4736 -18.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 -16.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6201 -6.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5948 -16.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -17.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 -18.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 -16.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6855 -16.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 14 1 0 0 0 0 8 43 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 M END > 19990 > September 2014 > DTP/NCI DIS export via PP > 23344-17-4 > Consistent with Molecular Formula > C40H51NO14 > 770 > STREPTOVARICIN C > Streptovaricin C > Dalacin C (Antibiotic 101a-3) > Streptovaricin complex, fraction c > Streptovaricinoic acid, methyl ester > 6,9:23,24a-Dimethano-24aH-m-dioxino[4,5,6-st][4]benzazacycloheneicosine-7,11,26(10H,16H)-trione, 17,18,19,20,21,22,23,24-octahydro-5,17,19,21,25-hexahydroxy-24-(2-hydroxypropenyl)-23-methoxy-4,8,12,16,18,22,24-heptamethyl-, 24-acetate $$$$ 30916 CML DOM 06261508302D 28 30 0 0 0 0 0 0 0 0999 V2000 -7.4192 -8.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5125 -13.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -13.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9144 -14.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5125 -14.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -15.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6154 -11.1495 0.0000 O 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 -10.0173 -12.6495 0.0000 Hg 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 -4.8211 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 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 M END > 30916 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C20H20Hg2O6 > 758 > MP 317 > SKI 23340 > P-Dioxane, 2,5-bis[(benzoyloxymercuri)methyl]- > p-Dioxane, 2,5-bis[(benzoyloxymercuri)methyl]- $$$$ 46061 CML DOM 06261508302D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.9148 -12.0845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -9.0845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -16.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -18.0845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -9.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -9.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -9.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -11.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -11.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -12.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -9.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -9.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -9.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -11.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -11.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -12.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -18.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -18.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -15.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -16.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -15.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -14.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -13.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -18.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -12.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -13.3835 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -10.7855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -12.8345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5313 -16.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -16.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 -15.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 -18.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5313 -19.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -19.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 -20.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -18.0845 0.0000 O 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 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > 46061 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H24F3N3S.2C4H6O4 > 644 > Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-, disuccinate > Butanedioic acid, compd. with 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine (2:1) $$$$ 52141 CML DOM 06261508302D 60 64 0 0 0 0 0 0 0 0999 V2000 1.0142 5.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 5.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 6.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 3.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 7.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 2.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 6.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 3.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 7.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 2.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4065 9.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0046 3.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0046 6.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3036 2.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3036 7.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6027 3.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6026 6.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6026 5.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2007 5.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8928 9.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6026 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3928 9.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0046 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9017 7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9017 5.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7055 7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4065 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 9.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 9.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 5.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9017 4.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9017 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6027 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2144 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7144 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7055 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4065 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0046 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 4.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8221 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2103 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 5.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 4.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 9.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4065 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7055 5.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2007 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2007 5.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 36 2 0 0 0 0 2 36 1 0 0 0 0 2 45 1 0 0 0 0 32 3 1 6 0 0 0 47 4 1 1 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 47 1 0 0 0 0 6 50 1 0 0 0 0 30 7 1 6 0 0 0 50 8 1 1 0 0 0 9 52 2 0 0 0 0 10 28 1 0 0 0 0 10 34 1 0 0 0 0 11 43 1 0 0 0 0 11 52 1 0 0 0 0 12 28 2 0 0 0 0 44 13 1 6 0 0 0 24 14 1 1 0 0 0 15 39 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 39 17 1 6 0 0 0 22 18 1 1 0 0 0 19 26 1 0 0 0 0 19 37 1 0 0 0 0 20 37 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 60 1 1 0 0 0 27 28 1 0 0 0 0 27 58 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 56 1 6 0 0 0 35 36 1 0 0 0 0 35 54 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 59 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 57 1 6 0 0 0 45 46 1 0 0 0 0 45 53 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 55 1 6 0 0 0 M END > 52141 > September 2014 > DTP/NCI DIS export via PP > 6833-84-7 > Consistent with Molecular Formula > C40H64O12 > 737 > A 4426 > NONACTIN > 5342 PFW 19 > Upjohn 170t (high melting) > Antibiotic from Actinomycete > 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, [1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*)]- > 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, [1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*)]- > Nonactin > 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl- > 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl- $$$$ 65104 CML DOM 06261508302D 44 46 0 0 0 0 0 0 0 0999 V2000 -12.6554 -22.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2288 -20.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6187 -24.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 -22.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -21.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -22.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -20.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -20.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -21.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8553 -22.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3471 -22.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2288 -23.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6554 -21.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1269 -24.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2103 -18.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 -21.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -21.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -24.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 -25.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2452 -23.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 -21.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -20.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -19.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -20.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -19.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -18.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -16.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -17.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -16.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -15.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 -13.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -12.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -10.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -8.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -7.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -6.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -5.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -1.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 -2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 -24.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -25.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 2 11 1 0 0 0 0 3 14 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 14 20 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 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 32 33 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 40 42 1 0 0 0 0 43 44 1 0 0 0 0 M END > 65104 > September 2014 > DTP/NCI DIS export via PP > 62362-59-8 > Consistent with Molecular Formula > C30H51N7O7 > 622 > Septacidin > SEPTACIDIN > SEPTACIDIN > B 17325K008 > Squibb antibiotic 1325 > Crystalline Antibiotic > Crystalline Antibiotic (B-17325) > L-glycero-.beta.-L-gluco-Heptopyranosylamine, 4-deoxy-4-[[[(14-methyl-1-oxopentadecyl)amino]acetyl]amino]-N-1H-purin-6-yl- $$$$ 68075 CML DOM 06261508302D 53 59 0 0 0 0 0 0 0 0999 V2000 5.8379 5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1011 7.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 -2.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -4.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 10.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 9.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1011 9.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 10.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 9.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 7.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 7.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 7.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 7.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3087 -3.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3445 -5.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7956 -2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8673 -4.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3184 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9031 -5.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3542 -3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8054 -0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7696 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2565 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4259 -5.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3282 -0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7793 1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 -1.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8151 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 10.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 9.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 7.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 7.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2207 2.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7077 4.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4002 7.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7598 -1.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2468 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7859 -4.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7501 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4356 -4.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 15 2 1 0 0 0 0 2 32 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 27 5 1 6 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 53 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 32 34 2 0 0 0 0 32 33 1 0 0 0 0 33 36 2 0 0 0 0 34 35 1 0 0 0 0 35 37 2 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 M END > 68075 > September 2014 > DTP/NCI DIS export via PP > 5373-42-2 > Consistent with Molecular Formula > C41H48N2O8 > 697 > NSC 68075 > NY IV34 1 > NY-IV-34-1 > Thalicarpin > Thalicarpine > THALICARPINE > Thaliblastine > 6a.alpha.-Aporphine, 9-[[4,5-dimethoxy-.alpha.-((S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy- > 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-9-[4,5-dimethoxy-2-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl- > 4H-Dibenzo[de,g]quinoline, 9-[4,5-dimethoxy-2-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, [S-(R*,R*)]- > 6a.alpha.-Aporphine, 9-[[4,5-dimethoxy-.alpha.-(1.beta.,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy- $$$$ 70845 CML DOM 06261508302D 57 63 0 0 0 0 0 0 0 0999 V2000 6.2207 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -6.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 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 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8092 -7.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4251 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3892 -0.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 10 2 1 6 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 29 2 0 0 0 0 5 19 2 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 28 7 1 6 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 6 0 0 0 9 11 1 0 0 0 0 9 36 1 1 0 0 0 11 12 1 0 0 0 0 11 39 1 6 0 0 0 12 13 1 0 0 0 0 12 41 1 6 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 1 0 0 0 15 22 2 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 1 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 30 42 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 45 1 0 0 0 0 33 48 1 0 0 0 0 34 35 1 0 0 0 0 34 49 1 0 0 0 0 35 43 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 50 51 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > 70845 > September 2014 > DTP/NCI DIS export via PP > 1404-15-5 > Consistent with Molecular Formula > C39H49NO16 > 788 > U 15167 > NSC 70845 > NOGALAMYCIN > NOGALAMYCIN > Antibiotic 205t3 > Antibiotic from Streptomyces nogalater > 2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-14-carboxylic acid, 11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-.alpha.-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,4,5,6,9.11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo- > 2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-14-carboxylic acid, 11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-.alpha.-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-, methyl ester, (2.alpha.,3.beta.,4.alpha.,5.beta.,6.alpha.,11.beta.,13.alpha.,14.alpha.)-(+)- > Nogalamycin $$$$ 73495 CML DOM 06261508302D 54 56 0 0 0 0 0 0 0 0999 V2000 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 11.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 11.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3875 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8875 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 2.0490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 4.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 12.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 12.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 12.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 27 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 46 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 29 41 2 0 0 0 0 30 31 2 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 42 2 0 0 0 0 33 43 2 0 0 0 0 34 39 1 0 0 0 0 40 47 1 0 0 0 0 44 47 2 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 35 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 38 52 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 M END > 73495 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C22H21NO7.C12H26O4S > 678 > B 132742 > CHELOCARDIN ,DODECYL SO4 > Chelocardin dodecyl sulfate > Antibiotic from Nocardia sulphurea > Chelocardin, dodecyl sulfate (salt) $$$$ 93135 CML DOM 06261508302D 46 52 0 0 0 0 0 0 0 0999 V2000 -9.3371 -7.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -13.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -10.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -5.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -12.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 -15.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -12.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -16.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0302 -12.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 -12.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3970 -14.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -10.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -7.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 -8.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 -8.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -9.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6633 -7.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -10.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -12.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1874 -11.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -13.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -16.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0432 -13.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -14.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 -10.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -8.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9630 -9.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -15.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 -7.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -9.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -9.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -9.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -7.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 -10.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -11.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0390 -8.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -11.7658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 -14.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 -16.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -7.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 -9.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -5.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -6.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 -13.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 6 8 2 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 22 2 0 0 0 0 8 23 1 0 0 0 0 9 23 2 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 24 2 0 0 0 0 12 29 1 0 0 0 0 13 26 2 0 0 0 0 13 31 1 0 0 0 0 14 27 2 0 0 0 0 14 32 1 0 0 0 0 15 28 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 23 41 1 0 0 0 0 25 29 2 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 27 33 1 0 0 0 0 28 36 1 0 0 0 0 29 41 1 0 0 0 0 30 31 2 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 35 2 0 0 0 0 32 44 1 0 0 0 0 33 34 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 42 1 0 0 0 0 35 45 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 40 46 1 0 0 0 0 M END > 93135 > September 2014 > DTP/NCI DIS export via PP > 548-40-3 > Consistent with Molecular Formula > C37H40N2O6 > 609 > Oxycanthine > OXYACANTHINE > N-Methylsepeerine > N-Methylocoteamine > Oxyacanthan-12'-ol, 6,6',7'-trimethoxy-2,2'-dimethyl- > Oxyacanthan-12'-ol, 6,6',7-trimethoxy-2,2'-dimethyl- > Oxyacanthine $$$$ 97338 CML DOM 06261508302D 48 54 0 0 0 0 0 0 0 0999 V2000 2.9547 3.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 6.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8518 6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8518 4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 3.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 6.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 3.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2613 6.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4104 5.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4499 4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9204 13.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2107 14.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7114 14.7961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9218 13.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6315 12.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 10.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7228 9.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5028 9.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1549 11.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1308 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2420 16.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4572 8.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9322 7.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0959 7.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 7.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 9.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 9.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 10.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 11.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 10.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 12.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 13.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 14.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8449 14.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 15.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 13.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 13.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 14.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 15.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 15.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 13.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7374 15.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 6.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 1 0 0 0 48 4 1 6 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 1 0 0 0 47 19 1 6 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 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 34 37 1 0 0 0 0 35 36 2 0 0 0 0 36 46 1 0 0 0 0 37 38 1 0 0 0 0 39 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 43 44 1 0 0 0 0 43 46 1 0 0 0 0 44 45 2 0 0 0 0 M END > 97338 > September 2014 > DTP/NCI DIS export via PP > 477-57-6 > Consistent with Molecular Formula > C38H42N2O6 > 623 > ISOTETRANDRINE > Isotetrandrine > (+)-Isotetrandrine > Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl- > 1-Isotetrandrine $$$$ 103248 CML DOM 06261508302D 52 58 0 0 0 0 0 0 0 0999 V2000 7.9339 9.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4958 7.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 10.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 6.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 5.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 10.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 8.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 6.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 9.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 8.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 5.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 4.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 4.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 3.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 3.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 10.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 12.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 12.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 14.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 7.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 8.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 11.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 13.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 15.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 9.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 9.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 13.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 14.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7726 2.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 2.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 14.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 16.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 9.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 10.6472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 8.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 9.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 6.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 7.5385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 4.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 15.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 16.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 9.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 12.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 13.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 3.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 3 37 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 50 1 0 0 0 0 7 37 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 12 13 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 17 52 1 0 0 0 0 17 21 1 0 0 0 0 18 38 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 27 2 0 0 0 0 23 35 1 0 0 0 0 23 28 1 0 0 0 0 24 42 1 0 0 0 0 24 29 1 0 0 0 0 25 42 1 0 0 0 0 25 40 1 0 0 0 0 25 30 1 0 0 0 0 26 38 1 0 0 0 0 26 31 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 36 48 1 0 0 0 0 38 40 1 0 0 0 0 39 40 2 0 0 0 0 41 43 2 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 44 52 1 0 0 0 0 50 51 1 0 0 0 0 M END > 103248 > September 2014 > DTP/NCI DIS export via PP > 15401-05-5 > Consistent with Molecular Formula > C42H53N3O7 > 712 > Emetine, N-(1-carboxyprolyl)-, benzyl ester $$$$ 109350 CML DOM 06261508302D 58 64 0 0 0 0 0 0 0 0999 V2000 8.1863 12.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 7.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 9.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 7.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 24.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 20.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9947 23.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 21.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 5.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 6.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9442 7.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2175 21.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 17.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 19.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 17.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 10.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8799 19.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 14.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1348 18.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 13.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 16.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 15.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 13.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 9.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5238 14.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4049 8.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 8.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4723 20.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 16.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3196 19.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 16.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 22.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 18.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 21.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 18.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 9.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 15.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5745 17.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0842 14.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 14.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 10.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 12.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 9.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 8.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 10.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 10.9194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9820 17.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 13.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 12.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 8.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5550 23.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 20.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 21.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 20.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 9.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0558 11.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 12.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 27 2 0 0 0 0 12 28 2 0 0 0 0 13 29 2 0 0 0 0 13 33 1 0 0 0 0 14 30 2 0 0 0 0 14 34 1 0 0 0 0 15 31 2 0 0 0 0 15 35 1 0 0 0 0 16 32 2 0 0 0 0 16 36 1 0 0 0 0 17 37 2 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 48 1 0 0 0 0 24 40 1 0 0 0 0 25 37 1 0 0 0 0 25 42 1 0 0 0 0 26 38 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 37 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 39 1 0 0 0 0 32 41 1 0 0 0 0 33 35 2 0 0 0 0 33 52 1 0 0 0 0 34 36 2 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 38 40 1 0 0 0 0 39 48 1 0 0 0 0 41 49 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 49 1 0 0 0 0 43 50 2 0 0 0 0 44 47 1 0 0 0 0 44 51 2 0 0 0 0 44 56 1 0 0 0 0 45 56 1 0 0 0 0 46 57 1 0 0 0 0 47 58 1 0 0 0 0 M END > 109350 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C45H58N4O7 > 767 > Emetine, N-(N-carboxy-L-tryptophyl)-, N-tert-butyl ester > Carbamic acid, [1-(1H-indol-3-ylmethyl)-2-oxo-2-[(6',7',10,11-tetramethoxyemetan-2'-yl)ethyl]-, 1,1-dimethylethyl ester, [2'(S)]- $$$$ 116693 CML DOM 06261508302D 48 51 0 0 0 0 0 0 0 0999 V2000 -3.4994 -13.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -12.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -14.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -14.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -12.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -13.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 -14.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -16.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2186 -14.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9387 -16.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -17.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1592 -17.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -13.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -13.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 -15.9665 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -2.6604 -17.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -17.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -18.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -19.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -19.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -18.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4383 -16.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7167 -18.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1715 -17.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6887 -16.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 -17.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -19.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7790 -19.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2339 -18.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6887 -16.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -19.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8135 -19.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2683 -17.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7855 -17.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 -16.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 -20.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4210 -21.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4834 -22.8597 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9038 -21.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 -20.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -21.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 -22.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -21.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -22.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -22.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -21.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -20.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -20.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 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 43 44 2 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 M CHG 2 15 1 38 -1 M END > 116693 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H21S.C18H13O8 > 663 $$$$ 136044 CML DOM 06261508302D 50 55 0 0 0 0 0 0 0 0999 V2000 -13.4919 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4919 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1929 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4919 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7910 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0900 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3891 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1929 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7910 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3891 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4919 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0900 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0900 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -11.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 -7.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 -6.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 -5.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 12 4 1 1 0 0 0 26 5 1 6 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 13 47 1 6 0 0 0 13 48 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 2 0 0 0 0 27 38 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 33 39 1 0 0 0 0 34 36 1 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 43 45 1 0 0 0 0 48 49 1 0 0 0 0 M END > 136044 > September 2014 > DTP/NCI DIS export via PP > 23666-50-4 > Consistent with Molecular Formula > C36H48N2O12 > 701 > RHODOMYCIN A > Rhodomycin A $$$$ 145366 CML DOM 06261508302D 44 44 0 0 0 0 0 0 0 0999 V2000 -0.4781 -15.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -5.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -7.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -6.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -9.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -6.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -9.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -7.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -11.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 -13.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -11.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -13.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -14.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -14.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -10.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -12.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 -10.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -9.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 -10.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -12.0242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -11.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 -11.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -12.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -13.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -14.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -14.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -13.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -15.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -10.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -9.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -11.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -4.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -4.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -5.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -2.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -4.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -3.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -4.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 -5.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -6.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -7.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -5.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -7.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 32 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 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 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 M END > 145366 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C37H62N2O4.2ClH > 672 > 2-Propanol, 1,1'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[3-[(1,1,3,3-tetramethylbutyl)amino]-, dihydrochloride $$$$ 153858 CML DOM 06261508302D 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 > September 2014 > 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) $$$$ 156215 CML DOM 06261508302D 59 62 0 0 0 0 0 0 0 0999 V2000 3.1073 -4.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5778 -3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7826 -4.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0237 -4.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8648 -6.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9510 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2170 -8.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7395 -9.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6511 -10.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2122 -12.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4475 -13.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4001 -14.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 -15.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7061 -16.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2113 -16.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 -15.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 -15.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 -14.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -13.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3306 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4253 -3.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7394 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -2.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9557 -3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -3.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -3.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 -4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -6.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -11.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -6.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -1.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2248 -2.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 0.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7916 -1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3847 -0.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 -14.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -12.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 -15.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 -16.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0797 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 -17.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7691 -16.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1544 -5.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 -18.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8156 -18.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -18.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 -20.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6380 -14.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1140 -17.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5375 -18.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3419 -15.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9927 -18.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2949 -20.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5843 -12.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 34 1 0 0 0 0 2 32 1 0 0 0 0 2 34 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 23 5 1 1 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 59 1 1 0 0 0 13 14 1 0 0 0 0 13 53 1 1 0 0 0 14 15 1 0 0 0 0 14 56 1 1 0 0 0 15 16 1 0 0 0 0 15 47 1 1 0 0 0 16 17 1 0 0 0 0 16 54 1 1 0 0 0 17 18 1 0 0 0 0 17 49 1 6 0 0 0 18 19 1 0 0 0 0 18 46 1 6 0 0 0 19 20 1 0 0 0 0 19 44 1 1 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 43 1 6 0 0 0 21 33 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 26 35 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 36 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 1 0 0 0 33 42 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 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 54 55 2 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > 156215 > September 2014 > DTP/NCI DIS export via PP > 11031-82-6 > Consistent with Molecular Formula > C42H53NO15 > 812 > Streptovaricin B > Streptovaricin complex, fraction b > Streptovaricinoic acid, methyl ester, 21-acetate > 6,9-Metheno-9H-1,3-dioxino[4,5,6-uv][4]benzazacyclo tricosine-20-carboxylic acid, 7,21-bis(acetyloxy)- 5,10,11,16,17,18,19,20,21,22,23,24-dodecahydro- 17,19,23,24,27-pentahydroxy-4,8,12,16,18,22,24,26- octamethyl-5,11-dioxo-, methyl ester $$$$ 169774 CML DOM 06261508302D 51 56 0 0 0 0 0 0 0 0999 V2000 -0.1966 -0.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2224 -0.6481 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 0.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 1.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -0.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 2.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 0.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 1.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 3.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 3.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 1.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 -2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -4.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7033 -2.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5036 -4.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5509 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 -3.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9657 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8504 -2.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 3.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 3.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 4.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 3.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -3.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 -2.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 13.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 14.5895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 14.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 16.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 14.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 2 29 1 0 0 0 0 20 3 1 6 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 4 38 1 0 0 0 0 5 31 2 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 7 33 1 0 0 0 0 14 8 1 1 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 42 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 34 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 6 0 0 0 30 39 1 0 0 0 0 32 33 1 0 0 0 0 33 43 1 6 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 M END > 169774 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C32H40BrN5O5.CH4O3S > 751 > Bromocriptine methanesulfonate > CB 154 methanesulfonate (salt) > .alpha.-Ergocryptine, 2-bromo-, methanesulfonate > 2-Bromo-.alpha.-ergocryptine monomethanesulfonate $$$$ 208734 CML DOM 06261508302D 58 64 0 0 0 0 0 0 0 0999 V2000 -17.5131 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7631 1.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5131 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7631 -3.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 -4.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -3.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -6.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -4.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -3.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -8.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -7.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -6.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -9.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -8.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -7.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -8.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -7.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 -6.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 -5.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -7.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -6.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8013 -3.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -5.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -4.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -6.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -6.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 -4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2631 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2631 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7631 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0131 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7631 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2631 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2631 1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0131 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5131 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5131 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0131 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -9.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -10.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 -11.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 -4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 -7.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -8.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -10.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -11.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 -10.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -12.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -4.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -2.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 41 2 0 0 0 0 2 37 1 0 0 0 0 2 40 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 42 1 0 0 0 0 4 33 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 8 1 6 0 0 0 8 28 1 0 0 0 0 9 26 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 23 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 53 1 1 0 0 0 14 20 1 0 0 0 0 14 46 1 6 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 49 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 35 45 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 42 44 1 0 0 0 0 47 48 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > 208734 > September 2014 > DTP/NCI DIS export via PP > 57576-44-0 > Consistent with Molecular Formula > C42H53NO15 > 812 > MA 144-A1 > NSC 208734 > Aclarubicin > Aclacinomycin > Aclucinomycin A > Aclacinomycin A > ACLACINOMYCIN A > ACLACINOMYCIN A > ACLACINOMYCIN A > Antibiotic MA144-A1 > 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-.alpha.-L-lyxo-hexopyranosyl]-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester,(1R-(1.alpha.,2.beta.,4.beta.))- $$$$ 218439 CML DOM 06261508302D 42 45 0 0 0 0 0 0 0 0999 V2000 -11.3433 12.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -2.0490 18.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3481 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3481 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 21.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 18.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 17.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 21.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.2452 23.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.5442 21.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 12.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.5442 10.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.8433 12.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 9.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 2 6 1 0 0 0 0 2 33 1 0 0 0 0 3 27 2 0 0 0 0 3 29 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M CHG 7 1 -1 2 1 3 1 30 1 31 -1 37 1 38 -1 M END > 218439 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H25N7O5.2Cl > 622 > Quinolinium, 1-methyl-4-[[4-[[[4-[(1-methylpyridinium-4-yl)amino]phenyl]amino]carbonyl]-3-nitrophenyl]amino]-6-nitro-, dichloride $$$$ 239375 CML DOM 06261508302D 54 57 0 0 0 0 0 0 0 0999 V2000 -6.3835 7.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 6.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 5.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 1.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 1.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 5.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -2.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 6.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -4.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -6.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 -5.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -6.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -3.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 7.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -5.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -4.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -5.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 7.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 9.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -5.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 -6.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -4.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 11.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 7.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 -0.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 9.7051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4062 -0.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 5.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6910 1.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0257 2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 4.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 7.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5741 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 7.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -7.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 8.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 8.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4821 3.2718 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 44 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 45 1 0 0 0 0 5 9 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 47 1 0 0 0 0 9 12 1 0 0 0 0 9 46 1 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 12 49 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 50 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 28 1 0 0 0 0 24 34 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 32 1 0 0 0 0 28 31 1 0 0 0 0 28 29 2 0 0 0 0 30 36 1 0 0 0 0 30 33 2 0 0 0 0 31 32 2 0 0 0 0 32 35 1 0 0 0 0 34 39 1 0 0 0 0 34 53 1 0 0 0 0 35 37 1 0 0 0 0 35 40 1 0 0 0 0 38 39 2 0 0 0 0 38 43 1 0 0 0 0 40 42 1 0 0 0 0 40 41 2 0 0 0 0 42 43 2 0 0 0 0 42 54 1 0 0 0 0 M END > 239375 > September 2014 > DTP/NCI DIS export via PP > 51757-10-9 > Consistent with Molecular Formula > C38H45NO13 > 724 > Rifamycin, 1,4-dideoxy-1,4-dihydro-1,4-dioxo-, 21-formate > 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. $$$$ 243023 CML DOM 06261508302D 63 70 0 0 0 0 0 0 0 0999 V2000 -11.1423 -7.5000 0.0000 O 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 -8.5442 -7.5000 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 -12.4413 -9.7500 0.0000 C 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 -7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -8.2500 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 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5084 -11.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5800 -11.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -12.0000 0.0000 N 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 -16.3385 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9856 -11.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.4317 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4317 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7308 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.7308 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0931 -13.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 13 1 0 0 0 0 23 14 2 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 19 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 22 1 0 0 0 0 30 22 2 0 0 0 0 31 23 1 0 0 0 0 32 24 2 0 0 0 0 33 24 1 0 0 0 0 34 28 1 0 0 0 0 35 29 1 0 0 0 0 36 31 2 0 0 0 0 37 31 1 0 0 0 0 38 33 2 0 0 0 0 39 34 1 0 0 0 0 40 34 1 0 0 0 0 41 37 2 0 0 0 0 42 38 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 41 1 0 0 0 0 48 44 1 0 0 0 0 49 44 1 0 0 0 0 50 45 1 0 0 0 0 51 48 1 0 0 0 0 52 49 1 0 0 0 0 53 51 1 0 0 0 0 54 52 1 0 0 0 0 55 53 1 0 0 0 0 56 54 1 0 0 0 0 57 55 1 0 0 0 0 58 56 2 0 0 0 0 59 57 1 0 0 0 0 13 10 1 0 0 0 0 20 12 1 0 0 0 0 23 16 1 0 0 0 0 37 33 1 0 0 0 0 47 43 2 0 0 0 0 48 45 1 0 0 0 0 53 52 1 0 0 0 0 57 56 1 0 0 0 0 46 60 1 0 0 0 0 42 61 1 0 0 0 0 18 62 1 0 0 0 0 15 63 1 0 0 0 0 M END > 243023 > September 2014 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - no structure mapped to ClH from C42H51NO16.ClH > C42H51NO16.ClH > 862 > CINERUBIN B HCL > CINERUBIN B HYDROCHLORIDE > Cinerubin B hydrochloride > Cinerubine B, hydrochloride $$$$ 248436 CML DOM 06261508302D 30 33 0 0 0 0 0 0 0 0999 V2000 4.5265 13.3495 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 12.3854 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 13.6141 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 11.3247 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9746 11.6354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 10.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 10.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8649 10.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 9.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6149 8.7266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 7.4276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 8.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8649 7.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 8.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 6.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6149 6.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 7.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 6.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 7.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 4.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 8.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 8.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 4.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 4.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1149 6.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8649 4.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 6.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2984 12.3407 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 2 1 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 9 6 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 2 0 0 0 0 15 13 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 8 6 1 0 0 0 0 10 9 1 0 0 0 0 14 12 1 0 0 0 0 20 18 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 19 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 12 29 1 0 0 0 0 5 30 1 0 0 0 0 M CHG 1 4 1 M END > 248436 > September 2014 > DTP/NCI DIS export via PP > 57588-03-1 > Inconsistent with Molecular Formula - Could not find formula fragment for C10H14Br2N5O4PtS+ in C10H13Br2N5O4PtS > C10H13Br2N5O4PtS > 654 > Guanosine, 6-thio-, platinum complex > Platinum, dibromo(6-thioguanosine-N7,S6)-, (SP-4-3)- $$$$ 265211 CML DOM 06261508302D 61 67 0 0 0 0 0 0 0 0999 V2000 1.3050 -15.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -14.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1520 -12.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 -9.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -6.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -4.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -4.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0103 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4123 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6084 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4123 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0104 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6084 -2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -8.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 -8.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 -7.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -5.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -5.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -11.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -10.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -11.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -13.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -13.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -14.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -12.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -12.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -15.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -13.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -13.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -11.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -13.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -12.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -11.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -1.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -7.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -7.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0445 -9.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4956 -6.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 2.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 2.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 3.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3094 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.8155 0.0000 C 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 37 1 0 0 0 0 2 38 1 0 0 0 0 3 33 1 0 0 0 0 3 36 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 24 6 1 0 0 0 0 6 32 1 0 0 0 0 24 7 1 6 0 0 0 8 26 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 22 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 53 1 6 0 0 0 13 19 1 0 0 0 0 13 48 1 1 0 0 0 13 60 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 58 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 25 57 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 47 1 0 0 0 0 36 37 1 0 0 0 0 36 46 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 60 61 1 0 0 0 0 M END > 265211 > September 2014 > DTP/NCI DIS export via PP > 63710-10-1 > Consistent with Molecular Formula > C42H55NO17 > 846 > NSC 265211 > Rhodirubin E > MARCELLOMYCIN > MARCELLOMYCIN > Marcellomycin > Replaced CAS registry number(s): 64256-11-7 > 1-Naphthacenecarboxylic acid, 4-[[O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1 4)-O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1 4)-2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, > 1-Naphthacenecarboxylic acid, 4-[[O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester,[1R-(1.alpha.,2.beta.,4.beta.)]- > 1-Naphthacenecarboxylic acid, 4-[[O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1.fwdarw.4)-2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1.alpha.,2.beta.,4.beta.))- $$$$ 265450 CML DOM 06261508302D 52 58 0 0 0 0 0 0 0 0999 V2000 6.2207 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -6.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -0.4755 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 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 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 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4250 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3892 -0.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -7.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 39 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 28 2 0 0 0 0 5 17 2 0 0 0 0 6 32 1 0 0 0 0 6 34 1 0 0 0 0 6 42 1 0 0 0 0 6 51 1 0 0 0 0 7 31 1 0 0 0 0 7 33 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 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 20 25 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 29 43 1 0 0 0 0 31 32 1 0 0 0 0 32 44 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 49 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 44 45 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 M END > 265450 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C37H47NO14 > 730 > U 51204 > Nogamycin > Disnogamycin > NOGALOMYCIN C > Nogalomycin C > 2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 11-[(6- deoxy 3-C-methyl-2,3,4-tri-O-methyl-.alpha.-L-manno pyranosyl)oxy]-4-(dimethylamino)- 3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy- 6,13-dimethyl- $$$$ 268242 CML DOM 06261508302D 53 58 0 0 0 0 0 0 0 0999 V2000 4.6471 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7046 4.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.7500 0.0000 O 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 14.1915 5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1818 3.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1557 6.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6329 6.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5971 7.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0841 9.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6069 9.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6427 8.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6948 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7307 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2437 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7209 -0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6851 0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1721 2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 8.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1326 9.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6912 10.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 7.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4928 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 6 2 0 0 0 0 3 26 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 23 5 1 6 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 49 1 0 0 0 0 14 52 1 6 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 20 29 1 0 0 0 0 22 32 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 35 37 1 0 0 0 0 36 43 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 43 44 2 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 M END > 268242 > September 2014 > DTP/NCI DIS export via PP > 70878-51-2 > Consistent with Molecular Formula > C41H41NO10.ClH > 744 > ANTINEOPLASTIC-268242 > N,N-DIBENZYLDAUNORUBICIN HYDROCHLORIDE > N,N-Dibenzyldaunorubicin hydrochloride > 5,12-Naphthacenedione, 8-acetyl-10-[[3-[bis(phenylmethyl)amino]-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S-cis)- > 5,12-Naphthacenedione, 8-acetyl-10-[[3-[bis-(phenylmethyl)amino]-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S-cis)- > 5,12-Naphthacenedione, 8-acetyl-10-[[3-[bis(phenylmethyl)amino]-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-,hydrochloride, (8S-cis)- $$$$ 274893 CML DOM 06261508302D 50 56 0 0 0 0 0 0 0 0999 V2000 -3.3888 19.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 18.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 20.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 17.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 15.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 18.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 19.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 15.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 13.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 12.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 20.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 17.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 15.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 12.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 18.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 19.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 15.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 13.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 17.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 15.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 20.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 6.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 3.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 11.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 4.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 6.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 9.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 10.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 8.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 6.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 11.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 9.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 4.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 10.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 6.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 6.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 8.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 4.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 6.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 17.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 19.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 15.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 18.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 6.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 4.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 10.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2859 6.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2859 15.8804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 19 45 1 0 0 0 0 20 44 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 28 2 0 0 0 0 28 32 1 0 0 0 0 29 34 2 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 36 2 0 0 0 0 32 35 2 0 0 0 0 33 38 1 0 0 0 0 33 35 1 0 0 0 0 34 39 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 41 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 49 1 0 0 0 0 M END > 274893 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C40H44N2O7.2ClH > 738 > THALICARPINE TRANSFORMATION PRODUCT $$$$ 281613 CML DOM 06261508302D 42 45 0 0 0 0 0 0 0 0999 V2000 -12.0664 -0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6173 -2.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 8.1413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 7.1541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 6.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 11.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 9.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 12.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 8.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 9.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 12.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 11.3506 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 -4.2721 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 1.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.5664 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5664 1.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5139 -4.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0269 -2.6493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.4364 -3.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5399 -1.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 37 1 0 0 0 0 2 34 1 0 0 0 0 2 39 1 0 0 0 0 3 26 1 0 0 0 0 3 38 1 0 0 0 0 3 40 1 0 0 0 0 4 11 1 0 0 0 0 4 42 2 0 0 0 0 5 12 1 0 0 0 0 6 19 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > 281613 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C29H30ClN3O6S3 > 648 > Ethanol, 2,2'-[[4-[[[3-chloro-4-(2-phenyl-4-thiazolyl)phenyl]imino]methyl]-3-methylphenyl]imino]bis-, dimethanesulfonate (ester) $$$$ 292567 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 304421 CML DOM 06261508302D 62 71 0 0 0 0 0 0 0 0999 V2000 -7.6673 5.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -7.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -10.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -9.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 5.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 4.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 5.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 3.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 5.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -5.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -6.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 6.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -7.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 3.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 0.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -2.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 4.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 2.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 3.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -4.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -4.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -8.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -7.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 5.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -5.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -6.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 1.9898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -3.8390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 5.4705 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6586 -6.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 6.9705 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0517 -7.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 1.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -8.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 4.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 1.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -8.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -8.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 0.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 -7.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 39 1 0 0 0 0 4 48 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 28 2 0 0 0 0 12 29 1 0 0 0 0 13 30 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 34 1 0 0 0 0 19 43 1 0 0 0 0 20 34 1 0 0 0 0 20 50 1 0 0 0 0 21 44 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 23 45 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 42 1 0 0 0 0 29 31 2 0 0 0 0 29 43 1 0 0 0 0 30 48 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 33 43 1 0 0 0 0 33 47 1 0 0 0 0 34 35 1 0 0 0 0 35 44 1 0 0 0 0 35 56 1 0 0 0 0 36 42 1 0 0 0 0 36 45 1 0 0 0 0 36 49 1 0 0 0 0 37 42 1 0 0 0 0 37 46 1 0 0 0 0 37 48 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 38 60 1 0 0 0 0 39 53 2 0 0 0 0 39 60 1 0 0 0 0 40 43 1 0 0 0 0 40 54 2 0 0 0 0 40 58 1 0 0 0 0 41 46 1 0 0 0 0 41 55 2 0 0 0 0 41 59 1 0 0 0 0 44 56 1 0 0 0 0 46 51 1 0 0 0 0 50 52 1 0 0 0 0 47 61 1 0 0 0 0 51 62 1 0 0 0 0 M CHG 2 50 1 52 -1 M END > 304421 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C46H56N4O10 > 825 > LEUROSINE-N-OXIDE > Leurosine N-oxide > Vincaleukoblastine, 4'-deoxy-3',4'-epoxy-, 6'-oxide, (3'.alpha.,4'.alpha.)- $$$$ 353527 CML DOM 06261508302D 44 46 0 0 0 0 0 0 0 0999 V2000 11.6186 12.5767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9889 13.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4618 11.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4051 13.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2025 12.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0915 10.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0348 12.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5046 2.6078 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 10.7620 5.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9256 0.6271 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 11.7509 1.5953 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 15.0057 5.9793 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 14.9964 2.4510 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 11.0738 6.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7509 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4519 2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4975 6.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1240 7.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6065 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8781 3.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9591 7.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5004 7.0080 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 10.4519 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1528 1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1076 7.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7341 8.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0983 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3699 3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5325 7.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8123 8.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1528 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2259 8.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9800 2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4178 8.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2207 5.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1242 9.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 5.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 6.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 5.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 6.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 6.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2710 9.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8109 -0.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 8 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 9 2 0 0 0 0 15 11 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 12 1 0 0 0 0 19 13 1 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 14 1 0 0 0 0 23 15 1 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 23 1 0 0 0 0 32 25 1 0 0 0 0 33 27 1 0 0 0 0 34 29 2 0 0 0 0 35 29 1 0 0 0 0 36 30 3 0 0 0 0 37 34 1 0 0 0 0 38 35 2 0 0 0 0 39 37 2 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 31 24 1 0 0 0 0 32 26 1 0 0 0 0 33 28 1 0 0 0 0 39 38 1 0 0 0 0 21 43 1 0 0 0 0 10 44 1 0 0 0 0 M CHG 6 8 4 10 -1 11 -1 12 -1 13 -1 22 -1 M END > 353527 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Sn(a8) connected atoms =[ O Cl C C C ] > C28H25ClN3O2Sn.C6H15N.H > 692 > ANTINEOPLASTIC-353527 > Tin(IV), chlorotriphenyl[1-(4-ethoxyphenyl)- 3-cyanoureato]-, hydrogen, triethylamine $$$$ 359463 CML DOM 06261508302D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.7380 -2.7782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -4.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 -2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -5.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9880 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 -5.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4755 -7.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 -8.8188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -11.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -12.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -10.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -4.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -4.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -14.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -3.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -4.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 -14.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 5 1 0 0 0 0 3 34 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 35 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 21 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 27 2 0 0 0 0 27 40 1 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 38 39 1 0 0 0 0 41 42 1 0 0 0 0 M END > 359463 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C32H38N6O4.2ClH > 644 $$$$ 600681 CML DOM 06261508302D 55 59 0 0 0 0 0 0 0 0999 V2000 19.6152 4.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3161 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3161 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6152 1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9142 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9142 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2133 4.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5123 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5123 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2133 1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8250 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3250 0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2133 6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5123 6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8113 6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8113 4.6007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5312 -1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4558 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9410 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6464 -3.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8526 -4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1104 3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5123 8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2133 3.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5123 5.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0942 -9.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0584 -8.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6170 -8.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6528 -10.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1756 -9.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -8.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 -7.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 -7.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 -8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6072 -10.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9063 -11.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6563 -10.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9063 -8.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1563 -10.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1562 -12.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8572 -11.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4062 -13.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 -13.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1562 -15.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4553 -13.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7543 -12.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7543 -11.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0533 -13.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3524 -12.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6514 -13.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6514 -14.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3524 -15.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0534 -14.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9505 -15.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2053 -12.0783 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 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 24 7 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 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 16 22 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 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 36 55 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 40 42 1 0 0 0 0 40 45 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 2 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 54 1 0 0 0 0 52 53 1 0 0 0 0 M END > 600681 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C21H28N2.C20H18O8 > 695 $$$$ 607316 CML DOM 06261508302D 60 66 0 0 0 0 0 0 0 0999 V2000 12.6928 1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1928 1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1928 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6928 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4428 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7418 0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1928 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7418 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9918 -2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9955 -3.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6836 -4.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3658 -2.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2090 -1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3238 -0.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1891 2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5009 3.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9755 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8608 -0.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6649 -3.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6649 -4.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9639 -7.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6649 -7.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2630 -7.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7802 4.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 6.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 6.9562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 7.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0021 9.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6001 9.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8992 8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1492 7.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1982 7.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6492 9.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 5.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 5.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 6.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 7.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 7.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5620 -7.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5620 -5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8611 -4.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1601 -5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1601 -7.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8611 -7.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9254 -9.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3349 -9.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7763 -10.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3667 -9.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8537 -11.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 -9.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8798 -8.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9639 -5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2630 -4.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 4.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 50 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 30 41 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 34 36 1 0 0 0 0 34 37 1 0 0 0 0 38 39 2 0 0 0 0 38 43 1 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 44 45 2 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 57 58 2 0 0 0 0 59 60 2 0 0 0 0 M END > 607316 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C44H50N4O12 > 827 $$$$ 619907 CML DOM 06261508302D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.8212 -6.6495 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.5221 -7.3995 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -8.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -8.8995 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -11.1495 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -11.1495 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -5.1495 0.0000 O 0 5 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 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 15 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M CHG 5 1 2 2 1 3 1 24 -1 26 -1 M END > 619907 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - Mn(a1) connected atoms =[ O O O O ] > C14H6I4MnO6 > 833 > Mn(II) 3,5-diiodosalicylate $$$$ 620261 CML DOM 06261508302D 29 29 0 0 0 0 0 0 0 0999 V2000 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1937 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1938 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4928 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 620261 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C13H16N2O4.4C8H8O2 > 809 > Antineoplaston AS2-1 $$$$ 624953 CML DOM 06261508302D 43 46 0 0 0 0 0 0 0 0999 V2000 10.1178 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4554 -7.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6045 -7.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0140 -7.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3554 -2.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6544 -3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9535 -2.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9535 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2525 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5515 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5516 -2.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2525 -3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.2255 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 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 2 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 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 M END > 624953 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C36H48O6Si > 605 > Allyl 2,3,4-tri-O-benzyl-6-O-(tert-butyldimethylsilyl)- .alpha.-D-glucopyranoside $$$$ 328426 CML DOM 06261508302D 59 65 0 0 0 0 0 0 0 0999 V2000 10.1519 -2.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8529 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8529 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 -5.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1519 -5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1519 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -16.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -7.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -16.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -18.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0491 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0491 -9.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 -9.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -15.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -18.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -10.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -14.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -14.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -16.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9672 -10.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9636 -11.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5365 -11.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4308 -11.6935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -12.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -16.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -14.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -14.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 -14.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2501 -16.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 -16.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 -18.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -16.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -14.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -16.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -15.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 -18.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -11.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -19.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -11.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -15.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -15.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -16.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 49 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 48 1 0 0 0 0 10 18 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 24 33 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 32 36 1 0 0 0 0 33 36 1 0 0 0 0 34 38 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 41 2 0 0 0 0 39 40 1 0 0 0 0 42 43 2 0 0 0 0 42 47 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 51 52 2 0 0 0 0 51 53 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 M END > 328426 > September 2014 > DTP/NCI DIS export via PP > 63166-73-4 > Consistent with Molecular Formula > C40H52O17 > 805 > PHYLLANTHOSIDE > PHYLLANTHOSIDE > Phyllanthoside > .beta.-D-Glucopyranose, 2-O-(3-O-acetyl-6-deoxy-.beta.-D-glucopyranosyl)-6-deoxy-, 3-acetate 1-[decahydro-5''-methyl-4''-[(1-oxo-3-phenyl-2- propenyl)oxy]dispiro[oxirane-2,3'(2'H)-benzofuran-2',2''- [2H]pyran]-6'-carboxylate] [2'S-[2'.alpha.[4''R*(E),5''S*] 3'.beta.,3'a.alpha.,6'.alpha.,7'a.alpha.]]- $$$$ 332598 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 337851 CML DOM 06261508302D 53 59 0 0 0 0 0 0 0 0999 V2000 -10.6150 -3.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 -3.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -0.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 2.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -1.7836 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 2.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 3.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 0.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5018 -1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0012 -1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7156 -0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 2.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6715 -3.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 -3.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2618 -2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7925 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1457 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -2.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 1.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -3.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2150 -0.3012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9294 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0001 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 4.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 5.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 34 2 0 0 0 0 2 27 2 0 0 0 0 3 4 1 1 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 3 30 1 0 0 0 0 30 5 1 6 0 0 0 6 7 1 1 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 6 29 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 41 1 6 0 0 0 8 44 1 0 0 0 0 9 43 1 0 0 0 0 9 45 1 0 0 0 0 10 18 1 0 0 0 0 10 47 1 0 0 0 0 11 21 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 6 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 39 1 6 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 37 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 38 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 M END > 337851 > September 2014 > DTP/NCI DIS export via PP > 83759-46-0 > Consistent with Molecular Formula > C40H45N3O6S > 696 > PREDORINE > Predorine > Pregna-1,4-diene-3,11,20-trione, 21-[[[[3,6-bis(dimethylamino)-9-acridinyl]thio]acetyl]oxy]-17-hydroxy- $$$$ 625331 CML DOM 06261508302D 33 34 0 0 0 0 0 0 0 0999 V2000 -3.2572 8.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 8.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 6.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 5.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 6.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 8.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 8.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 6.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 7.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 9.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 10.0147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 8.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 7.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 6.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 11.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 12.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 12.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 13.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 14.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 12.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 15.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 15.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 11.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 11.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 12.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 12.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 13.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 15.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 15.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 13.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 16.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 16.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3960 13.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 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 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 625331 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H25N5.3C4H4O4 > 660 $$$$ 625873 CML DOM 06261508302D 45 48 0 0 0 0 0 0 0 0999 V2000 -1.5736 14.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 15.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 14.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 13.2495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 12.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 13.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 15.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 14.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 15.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 16.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 17.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 16.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 12.4995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 15.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 16.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 17.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 19.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 19.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 19.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 17.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 16.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 15.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 9.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 11.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 12.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 12.0664 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 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 43 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 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 M END > 625873 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C31H33N3O10S > 640 $$$$ 640335 CML DOM 06261508302D 41 45 0 0 0 0 0 0 0 0999 V2000 1.2444 5.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 5.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 4.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 4.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 6.7006 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 4.1025 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 4.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 5.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 6.7718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 7.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 7.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 5.5583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 9.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 7.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1319 6.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0752 9.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8617 10.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 11.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3888 12.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5456 13.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 14.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 13.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 12.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7956 15.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2956 15.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7591 14.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5023 7.3641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7158 6.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5590 4.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7725 4.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1428 4.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2996 6.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0861 7.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2429 8.5843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0294 9.4660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.6132 9.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3564 3.8373 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 16.1996 2.3456 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.7267 4.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 28 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 39 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 36 38 2 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 M CHG 4 36 1 37 -1 39 1 40 -1 M END > 640335 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C26H18Cl2N6O6S > 613 > 2-Propen-1-one, 1-[2-[(3,4-dichlorophenyl)amino]- 4-methyl-5-thiazolyl]-3-(5-benzodioxolyl)-, (2,4-nitrophenyl)hydrazone $$$$ 645567 CML DOM 06261508302D 34 33 0 0 0 0 0 0 0 0999 V2000 -15.0200 4.7212 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -16.3191 3.9712 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -15.7700 6.0202 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -14.2700 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0200 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2700 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7700 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0200 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7700 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7210 5.4712 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.7222 6.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0212 5.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3203 6.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0212 3.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 5.3573 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.6732 6.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1241 4.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1731 4.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 5.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 6.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 4.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1732 1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7222 7.6073 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2222 7.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7222 9.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9183 10.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2174 10.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9183 12.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4128 7.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1628 6.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6628 6.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4128 5.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > 645567 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C6H5Cl3Sn.C15H35NO6P2 > 690 $$$$ 653558 CML DOM 06261508302D 22 21 0 0 0 0 0 0 0 0999 V2000 -8.2428 -8.2231 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 -8.9928 -6.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4928 -6.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4928 -9.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5418 -8.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5418 -10.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2428 -10.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9437 -7.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 -8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 -9.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -7.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 -8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -7.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -5.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -8.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -7.4731 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -8.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -8.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -6.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -5.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 653558 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C16H34Ge2O4 > 605 $$$$ 669356 CML DOM 06261508302D 47 48 0 0 0 0 0 0 0 0999 V2000 5.4028 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 3.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8023 0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -1.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 1.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -3.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 -0.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -3.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 -0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3072 2.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2200 0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7493 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2697 2.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6996 -0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7085 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1702 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 4.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 5.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 7.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 8.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 9.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 9.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6231 8.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8139 7.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -0.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2110 1.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6817 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7314 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 4.4242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 43 1 0 0 0 0 29 30 2 0 0 0 0 29 42 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 34 35 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 43 44 1 0 0 0 0 43 45 1 0 0 0 0 M END > 669356 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C35H56N6O5.ClH > 677 > L-Prolinamide, N,N-dimethyl-L-valyl-L-valyl-N-methyl- L-valyl-L-prolyl-N-(phenylmethyl)-, hydrochloride $$$$ 676963 CML DOM 06261508302D 50 54 0 0 0 0 0 0 0 0999 V2000 5.5270 -2.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 -2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7728 1.5820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 1.5787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7700 4.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 5.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 5.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 6.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 8.0747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2644 9.3746 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 13.7756 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2756 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5271 -2.3111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2785 -3.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7785 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5270 -2.3078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2728 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0242 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0271 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0270 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7785 -3.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2785 -3.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0299 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7813 -6.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2813 -6.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0299 -4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0327 -7.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2841 -8.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5327 -7.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2813 -6.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2841 -8.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7813 -6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5327 -7.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7841 -8.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4944 5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7942 4.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4927 6.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7910 7.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1929 7.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0924 5.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0908 6.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3923 4.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 9 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 676963 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C34H34N6OS.2C4H4O4 > 807 > 3-Azido-10-[4-(4-(4-benzoylphenyl)methyl)-1-piperazinyl)butyl]phenothiazine, bismaleate salt $$$$ 677392 CML DOM 06261508302D 61 66 0 0 0 0 0 0 0 0999 V2000 -5.0392 7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 6.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 6.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 25.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 25.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 27.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 9.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 9.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7849 11.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 11.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 9.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 24.6809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 24.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 23.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 22.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 23.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 9.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 26.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 12.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 23.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 12.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 22.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 13.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 13.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 14.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 16.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 16.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 15.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 20.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 21.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 19.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 18.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 18.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 19.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 17.3117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 18.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 16.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 21.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 12.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 5.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0425 4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 5.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 4.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 5.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 6.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 6.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 28.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 27.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 30.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 29.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 29.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 31.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 32.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 31.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 4.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 29.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 7.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 6.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 31.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 32.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 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 15 38 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 34 1 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 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 40 41 2 0 0 0 0 40 56 1 0 0 0 0 42 43 2 0 0 0 0 42 47 1 0 0 0 0 42 56 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 45 58 1 0 0 0 0 46 47 2 0 0 0 0 48 49 2 0 0 0 0 48 57 1 0 0 0 0 50 51 2 0 0 0 0 50 55 1 0 0 0 0 50 57 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 53 60 1 0 0 0 0 54 55 2 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 M END > 677392 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C40H36N10O10S > 849 $$$$ 7532 CML DOM 06261508302D 75 83 0 0 0 0 0 0 0 0999 V2000 30.7847 6.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6279 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3289 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6279 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0545 7.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3288 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7847 10.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0545 9.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3289 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9362 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0298 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 10.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6363 12.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9446 11.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4317 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 13.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9446 12.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1581 13.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 9.0000 0.0000 C 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 6.7500 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 15.0394 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 6.7500 0.0000 C 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 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.7500 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 9.8433 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.7500 0.0000 C 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 7.2452 3.0000 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 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 5.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 9.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.7500 0.0000 H 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 0.7500 5.2500 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 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 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 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 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 61 64 1 0 0 0 0 61 65 1 0 0 0 0 63 66 1 0 0 0 0 64 67 1 0 0 0 0 65 68 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 14 17 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 32 34 1 0 0 0 0 41 43 1 0 0 0 0 50 52 1 0 0 0 0 63 65 1 0 0 0 0 1 69 1 0 0 0 0 33 70 1 0 0 0 0 42 71 1 0 0 0 0 62 72 1 0 0 0 0 66 73 1 0 0 0 0 67 74 1 0 0 0 0 68 75 1 0 0 0 0 M END > 7532 > September 2014 > DTP/NCI DIS export via PP > 17575-20-1 > Consistent with Molecular Formula > C49H76O19 > 969 > Adigal > Digilanide A > LANATOSIDE A > Card-20(22)-enolide, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-O-3-O-acetyl-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)- > Lanatoside A $$$$ 24559 CML DOM 06261508302D 77 84 0 0 0 0 0 0 0 0999 V2000 11.4168 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7158 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3139 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -3.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -3.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -3.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6883 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4383 1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9155 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8797 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6883 2.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3569 0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3667 -0.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4285 2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2013 -1.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6785 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 2.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7241 1.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2496 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3987 -4.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1382 -5.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7287 -6.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5796 -5.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8401 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8058 -8.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2154 -7.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3644 -8.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 -10.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6944 -10.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5454 -9.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9530 0.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2134 1.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7721 1.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5116 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 2.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 9.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 11.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 11.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 11.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 9.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 8.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 8.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 10.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 13.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 2.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9892 -4.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2712 -1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2873 -6.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 -8.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8835 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3625 0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 11.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4682 -7.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2530 -11.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1816 1.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6607 -1.3428 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 30 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 6 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 6 0 0 0 18 19 1 0 0 0 0 18 26 1 1 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 1 0 0 0 26 27 1 0 0 0 0 28 32 1 0 0 0 0 29 50 1 0 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 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 68 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 44 68 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 71 1 0 0 0 0 47 48 1 0 0 0 0 47 76 1 0 0 0 0 48 49 1 0 0 0 0 48 72 1 0 0 0 0 48 77 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 65 1 0 0 0 0 53 54 1 0 0 0 0 53 66 1 0 0 0 0 54 55 1 0 0 0 0 54 62 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 64 1 0 0 0 0 59 60 1 0 0 0 0 59 73 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 0 0 0 0 M END > 24559 > September 2014 > DTP/NCI DIS export via PP > 18378-89-7 > Consistent with Molecular Formula > C52H76O24 > 1085 > Plicamycin > Mithramycin > Mithracin > Aurelic acid > Mithramycin A > Aureolic acid > Antibiotic LA 7017 > 1(2H)-Anthracenone, 6-[[2,6-dideoxy-3-O-(2,6-dideoxy-.beta.-D-arabino-hexo pyranosyl)-.beta.-D-arabino-hexopyranosyl]oxy]-2-[(O-2,6- dideoxy-3-C-methyl-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4) -O-2,6-dideoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3) -2,6-dideoxy-.beta.-D-arabino-hexopyranosyl)oxy]-3-(3,4- dihydroxy-1-methoxy-2-oxopentyl)-3,4-dihydro-8,9-dihydroxy- 7-methyl-, [2S-[2.alpha.,3.beta.(1R*,3R*,4S*)]]- > PA-144 > A-2371 > Mitramycin > MITHRAMYCIN > Mithramycin > Mithramycin $$$$ 34931 CML DOM 06261508302D 57 61 0 0 0 0 0 0 0 0999 V2000 5.4706 11.5245 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 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 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 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2648 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8629 14.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 13.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4610 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0591 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0591 16.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 16.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4610 16.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3581 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6572 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6571 16.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3581 16.7746 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 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 18.2746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.2600 18.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 19.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2600 18.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 9.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6177 7.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1177 10.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 13.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 15.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 15.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 12.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 17.1361 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 51 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 33 34 2 0 0 0 0 33 47 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 39 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 43 44 2 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 47 48 2 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 51 52 2 0 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 M CHG 1 57 1 M END > 34931 > September 2014 > DTP/NCI DIS export via PP > 6962-42-1 > Consistent with Molecular Formula > C34H24N4O14S4.4Na > 933 > 2,2'-Stilbenedisulfonic acid, 4,4'-[(1-hydroxy-4-sulfo- 2-naphthyl)azo]-, tetrasodium salt > 1-Naphthalenesulfonic acid, 3,3'-[1,2-ethenediylbis [(3-sulfo-4,1-phenylene)azo]]bis[4-hydroxy-, tetrasodium salt $$$$ 49842 CML DOM 06261508302D 67 74 0 0 0 0 0 0 0 0999 V2000 11.8434 2.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4053 0.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2883 -3.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1438 6.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5581 -4.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 1.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9241 7.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 6.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 5.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7962 2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1444 1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3879 2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6210 6.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3252 5.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2833 4.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6740 4.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1871 6.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6643 6.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6382 3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6285 5.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1154 3.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3129 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3129 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4042 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7149 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3130 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7149 -2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2883 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6781 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1864 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4066 -1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3047 -0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9148 -1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 4.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 -1.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5886 -2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8248 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0497 -4.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 6.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 7.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 7.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 -3.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9795 -2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2785 -2.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9795 -0.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9110 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4502 6.7815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9502 6.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4502 8.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9502 6.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4502 5.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9008 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0054 -0.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 1.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 3.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9781 -4.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4553 -4.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0431 -7.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5659 -7.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 1 2 1 0 0 0 0 3 33 1 0 0 0 0 3 37 1 0 0 0 0 3 44 1 0 0 0 0 41 4 1 6 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 33 5 1 1 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 6 28 1 0 0 0 0 28 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 48 1 6 0 0 0 10 11 1 0 0 0 0 11 41 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 36 1 1 0 0 0 13 14 1 0 0 0 0 13 60 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 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 22 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 53 1 6 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 39 1 0 0 0 0 32 49 1 1 0 0 0 33 39 1 0 0 0 0 34 37 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 38 40 2 0 0 0 0 38 42 1 0 0 0 0 39 45 1 1 0 0 0 39 64 1 0 0 0 0 42 43 1 0 0 0 0 46 47 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 54 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 55 59 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > 49842 > September 2014 > DTP/NCI DIS export via PP > 143-67-9 > Consistent with Molecular Formula > C46H58N4O9.H2O4S > 909 > Vinblastine sulfate > Vinblastine Sulfate Hydrate > Vinblastine > Velban > Vincaleukoblastine sulfate (1:1) (salt) > Belvan, VLB > VLB monosulfate > Exal > Velbe > Vincaleucoblastine sulfate > Vincaleukoblastine sulfate > Vinblastine, sulfate, hydrate > Vincaleukoblastine, sulfate, hydrate > Vincaleukoblastine, sulfate, monohydrate > 29060-LE > 29060 LE > VINCALEUKOBLASTINE > VINBLASTINE SULFATE > VINBLASTINE SULFATE > WLN: T C6 B5665/BS 2AB S BX IN QN NU & & TTTJ FO1 I1 KVO1 KQ LOV1 M2 E-CT F6D596A EN ON & & TTJ CVO1 Q > WLN: T C6 B5665/BS 2AB S BX IN QN NU & & TTTJ FO1 I1 KVO1 KQ LOV1 M2 E-CT F6 D596A EN ON & & TTJ CVO1 Q > NSC 49842 > Vincaleukoblastine, sulfate (1:1) (salt) > Vincaleukoblastine, sulfate (1:1) (salt) $$$$ 67574 CML DOM 06261508302D 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 > September 2014 > 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) $$$$ 58514 CML DOM 06261508302D 87 94 0 0 0 0 0 0 0 0999 V2000 -23.5378 -6.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.7976 -3.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1994 -3.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1478 -13.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3357 -13.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4051 -7.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7063 -7.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6966 -3.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8456 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6289 -4.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6966 -5.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4043 -1.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9947 -1.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2570 -0.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7343 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8475 -0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8833 1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4052 -3.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1061 -3.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7042 -3.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0033 -3.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3023 -3.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6014 -3.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9004 -3.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1061 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7042 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3023 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9004 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4051 -6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0032 -6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6014 -6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4985 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4985 -5.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7975 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.0966 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.0966 -5.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1835 -7.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1477 -8.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6346 -9.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -8.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1574 -10.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0248 -5.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.9890 -3.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4662 -4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.9792 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.0150 -6.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8487 -12.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3259 -12.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2901 -13.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2998 -14.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7771 -14.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7382 -12.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4778 -11.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6269 -10.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2969 -12.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0364 -11.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.4564 -5.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.9694 -7.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3956 -6.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.3956 -7.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.0966 -8.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.6946 -8.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5020 -5.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.5280 -8.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3956 -3.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1994 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1855 -10.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9250 -8.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5155 -8.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0741 -7.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8873 -12.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8873 -12.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3664 -9.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6013 -7.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7413 -15.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7868 -16.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0032 -7.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6443 -11.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 -9.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4361 -1.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7701 1.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3606 1.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6229 2.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5892 -13.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8846 -11.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5475 -4.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 1 46 1 0 0 0 0 2 32 1 0 0 0 0 2 35 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 52 1 0 0 0 0 4 55 1 0 0 0 0 5 47 1 0 0 0 0 5 50 1 0 0 0 0 6 29 2 0 0 0 0 7 37 1 0 0 0 0 7 40 1 0 0 0 0 9 8 1 6 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 80 1 0 0 0 0 19 10 1 6 0 0 0 25 11 1 6 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 15 14 1 1 0 0 0 15 17 1 0 0 0 0 15 82 1 0 0 0 0 16 17 1 0 0 0 0 17 83 1 6 0 0 0 17 84 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 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 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 29 1 0 0 0 0 27 31 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 66 1 0 0 0 0 30 77 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 34 87 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 39 86 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 87 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 63 1 0 0 0 0 45 46 1 0 0 0 0 45 57 1 0 0 0 0 46 64 1 0 0 0 0 47 48 1 0 0 0 0 47 86 1 0 0 0 0 48 49 1 0 0 0 0 49 51 1 0 0 0 0 49 85 1 0 0 0 0 50 51 1 0 0 0 0 50 76 1 0 0 0 0 51 75 1 0 0 0 0 52 53 1 0 0 0 0 52 85 1 0 0 0 0 53 54 1 0 0 0 0 54 56 1 0 0 0 0 54 72 1 0 0 0 0 54 73 1 0 0 0 0 55 56 1 0 0 0 0 55 71 1 0 0 0 0 56 67 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 80 81 1 0 0 0 0 M END > 58514 > September 2014 > DTP/NCI DIS export via PP > 7059-24-7 > Consistent with Molecular Formula > C57H82O26 > 1183 > TOYOMYCIN > Toyomycin > NSC-58514 > Chromomycin > Aburamycin B > CHROMOMYCIN A3 > CHROMOMYCIN A3 > Antibiotic from Streptomyces griseus > WLN: L C666 DVT&&J BQ FYO1&VYQYQ1 M1 NQ LO- BT6OTJ DOV1 F1 EO- BT6OTJ DQ EO1F1&& EO- BT6OTJ EQ F1 > Olivomycin D, 3B-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-.alpha.-L-arabino-hexopyranosyl)-7-methyl- > Chromomycin A3 $$$$ 76027 CML DOM 06261508302D 70 76 0 0 0 0 0 0 0 0999 V2000 -25.5000 -11.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.7500 -12.4414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.0000 -11.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7500 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5000 -13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5000 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.2500 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0000 -8.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0000 -13.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -29.2500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0000 -13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0000 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.0000 -8.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.0000 -11.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.5000 -8.5443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -29.2500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0000 -5.9462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -18.7500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.0000 -8.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -31.5000 -10.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -31.5000 -7.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.2500 -4.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.2991 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.7010 -6.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -13.7404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -11.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7500 -15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -13.7404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -12.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2500 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -7.2452 0.0000 N 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 -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 -6.7500 -7.2452 0.0000 C 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 -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 -5.2500 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -2.0491 0.0000 S 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 -10.5000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0490 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4510 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.9462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.7500 -4.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -33.7500 -7.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.7500 -15.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 6 2 0 0 0 0 13 7 1 0 0 0 0 14 8 2 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 10 2 0 0 0 0 18 13 2 0 0 0 0 19 15 1 0 0 0 0 20 15 2 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 2 0 0 0 0 25 19 2 0 0 0 0 26 21 1 0 0 0 0 27 21 2 0 0 0 0 28 21 2 0 0 0 0 29 22 1 0 0 0 0 30 22 2 0 0 0 0 31 29 1 0 0 0 0 32 31 2 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 2 0 0 0 0 36 34 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 2 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 2 0 0 0 0 43 41 2 0 0 0 0 44 43 1 0 0 0 0 45 44 2 0 0 0 0 46 45 1 0 0 0 0 47 46 2 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 50 47 1 0 0 0 0 51 48 1 0 0 0 0 52 48 2 0 0 0 0 53 49 2 0 0 0 0 54 49 1 0 0 0 0 55 50 2 0 0 0 0 56 52 1 0 0 0 0 57 54 2 0 0 0 0 58 56 1 0 0 0 0 59 56 2 0 0 0 0 60 56 2 0 0 0 0 61 57 1 0 0 0 0 62 61 1 0 0 0 0 63 61 2 0 0 0 0 64 61 2 0 0 0 0 16 12 1 0 0 0 0 18 14 1 0 0 0 0 20 17 1 0 0 0 0 36 35 1 0 0 0 0 43 42 1 0 0 0 0 53 52 1 0 0 0 0 57 55 1 0 0 0 0 62 65 1 0 0 0 0 58 66 1 0 0 0 0 51 67 1 0 0 0 0 26 68 1 0 0 0 0 23 69 1 0 0 0 0 11 70 1 0 0 0 0 M END > 76027 > September 2014 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - no structure mapped to Na from C39H27N5O15S5.4Na > C39H27N5O15S5.4Na > 1058 > 1,3-Naphthalenedisulfonic acid, 6-hydroxy-5-[[4-[[[4-[[4- [(2-hydroxy-3,6-disulfo-1-naphthalenyl)azo]phenyl]thio] phenyl]amino]carbonyl]phenyl]azo]-, tetrasodium salt $$$$ 90636 CML DOM 06261508302D 68 76 0 0 0 0 0 0 0 0999 V2000 9.2622 3.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7476 3.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 2.7314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -0.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -1.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5387 -5.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8085 -6.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -1.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -4.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3248 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2202 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 4.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 6.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5579 4.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1068 7.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 6.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5633 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5633 -3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9652 -3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5633 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9653 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5386 -3.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9285 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4367 -1.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 -4.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5551 -2.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2643 -5.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1652 -4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6546 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9046 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1937 2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6492 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7803 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8223 0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 -2.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -1.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0751 -7.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3001 -7.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2285 -7.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7057 -6.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -4.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1614 -3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7154 -8.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6796 -9.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7865 5.9082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.2828 6.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6818 7.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2901 5.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8911 4.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8624 -5.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2299 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2299 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5289 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 42 3 1 6 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 1 0 0 0 6 33 1 0 0 0 0 6 37 1 0 0 0 0 6 52 1 0 0 0 0 33 7 1 1 0 0 0 8 30 1 0 0 0 0 8 26 1 0 0 0 0 8 41 1 0 0 0 0 30 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 6 0 0 0 12 13 1 0 0 0 0 13 42 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 1 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 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 24 25 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 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 6 0 0 0 30 31 1 0 0 0 0 31 43 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 39 1 0 0 0 0 32 65 1 1 0 0 0 33 39 1 0 0 0 0 34 37 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 38 40 2 0 0 0 0 38 48 1 0 0 0 0 39 53 1 1 0 0 0 39 54 1 0 0 0 0 41 43 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 54 55 2 0 0 0 0 54 58 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 60 63 2 0 0 0 0 60 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 M END > 90636 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C46H56N4O9.H2O4S > 907 > Vinleurosine Sulfate > Vinleurosine sulfate > Lilly 32645 > Leurosine, sulfate > VINCALEUCOBLASTINE > Alkaloid isolated from Madagascar periwinkle $$$$ 107412 CML DOM 06261508302D 82 90 0 0 0 0 0 0 0 0999 V2000 8.0646 18.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 19.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 13.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 12.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6709 10.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0444 9.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4927 15.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9193 15.8656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 8.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6376 8.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4318 8.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8338 8.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6376 11.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3386 10.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9366 10.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2357 11.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5347 10.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5347 8.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9366 8.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3386 8.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2357 8.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8911 13.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3993 13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7728 12.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 14.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 14.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 10.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 11.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 13.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 11.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1165 15.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3665 13.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3702 12.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7405 13.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 14.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 15.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 16.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 15.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 16.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1328 8.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1328 10.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4318 11.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7309 8.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7309 10.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 19.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 20.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7364 21.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 21.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1328 14.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3463 15.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8828 17.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3828 17.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 22.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 18.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 17.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 18.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 17.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 19.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 15.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 15.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 15.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 10.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 14.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2646 12.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8747 13.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9930 15.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 11.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5837 14.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5011 18.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 12.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3385 13.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 11.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1328 13.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8337 12.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4318 12.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0299 11.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0299 12.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6376 12.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4318 9.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0299 8.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2357 6.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8337 11.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 45 1 0 0 0 0 2 48 1 0 0 0 0 3 35 1 0 0 0 0 3 38 1 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 8 49 1 0 0 0 0 8 52 1 0 0 0 0 9 20 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 40 1 0 0 0 0 11 43 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 78 1 0 0 0 0 14 20 1 0 0 0 0 14 72 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 21 81 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 39 1 0 0 0 0 37 56 1 0 0 0 0 38 39 1 0 0 0 0 38 59 1 0 0 0 0 38 60 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 82 1 0 0 0 0 42 44 1 0 0 0 0 42 75 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 76 1 0 0 0 0 45 46 2 0 0 0 0 45 54 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 53 1 0 0 0 0 49 50 2 0 0 0 0 49 73 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 69 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 57 58 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 76 77 1 0 0 0 0 M END > 107412 > September 2014 > DTP/NCI DIS export via PP > 4434-05-3 > Consistent with Molecular Formula > C55H59N5O20 > 1110 > Coumermycin > Coumermycin > Notomycin > Notomycin A1 > Coumermycin A1 > Sugordomycin D-la > 1H-Pyrrole-2-carboxylic acid, 5-methyl-, diester with N,N'-bis[7-[(6-deoxy-5-C-methyl-4-O-methyl-.alpha.-L-lyxo-hexopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-3-methyl-1H-pyrrole-2,4-dicarboxamide > Pyrrole-2-carboxylic acid, 5-methyl-, diester with 3,3'-[(3-methylpyrrole-2,4-diyl)bis(carbonylimino)]bis[7-[(5,5-di-C-methyl-4-O-methyl-.alpha.-L-lyxopyranosyl)oxy]-4-hydroxy-8-methylcoumarin] > Coumamycin $$$$ 115493 CML DOM 06261508302D 69 75 0 0 0 0 0 0 0 0999 V2000 -9.6924 -13.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5835 -21.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6677 -7.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -8.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3933 -7.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6924 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6677 -9.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 -9.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6924 -9.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3933 -10.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9914 -10.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2904 -9.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5895 -10.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3933 -11.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9914 -11.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5895 -11.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6924 -12.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2904 -12.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -15.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -14.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 -15.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -14.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -15.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -17.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -16.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -16.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -17.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 -17.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1816 -16.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4807 -17.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -18.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 -18.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4807 -18.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5835 -19.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1816 -19.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8885 -9.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8885 -12.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9914 -8.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9914 -13.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 -6.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6308 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7407 -4.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -6.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -5.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -8.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -8.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -7.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 -6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 -8.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -6.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 -10.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7797 -16.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7797 -19.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 -15.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -13.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -13.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -12.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -11.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -13.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -12.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -15.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -15.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -14.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -13.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 -15.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 -13.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -18.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 35 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 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 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 M END > 115493 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C27H44O8.C27H44O7 > 977 > Polypodine A, mixt. with Polypodine B $$$$ 226080 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 253995 CML DOM 06261508302D 67 74 0 0 0 0 0 0 0 0999 V2000 11.2714 -1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8986 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7778 -1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0320 0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9113 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5384 0.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -2.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -4.0886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4623 -3.9430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 -2.5773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 -1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -0.3756 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -1.1369 -0.5270 0.0000 Eu 0 1 0 0 0 0 0 0 0 0 0 0 -4.5762 1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 0.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 0.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 -0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 1.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 4.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -3.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 3.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 1.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7439 4.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 6.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 1.3590 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.1152 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 3.4687 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -7.2515 2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -3.5154 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.8381 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -5.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3592 6.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 7.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8030 4.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 -2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -6.1598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -6.5553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -5.4999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 6.0027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 6.7834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 6.0645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 4.2806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 3.9871 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 2.5664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4822 7.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6676 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2868 4.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 -3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -5.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0823 0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2191 3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 -4.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 18 14 1 0 0 0 0 19 14 1 0 0 0 0 20 14 1 0 0 0 0 21 14 1 0 0 0 0 22 14 1 0 0 0 0 23 15 1 0 0 0 0 24 16 2 0 0 0 0 25 17 2 0 0 0 0 26 18 2 0 0 0 0 27 20 2 0 0 0 0 28 21 2 0 0 0 0 29 22 2 0 0 0 0 30 23 2 0 0 0 0 31 23 1 0 0 0 0 32 24 1 0 0 0 0 33 24 1 0 0 0 0 34 25 1 0 0 0 0 35 25 1 0 0 0 0 36 26 1 0 0 0 0 37 26 1 0 0 0 0 38 27 1 0 0 0 0 39 28 1 0 0 0 0 40 29 1 0 0 0 0 41 30 1 0 0 0 0 42 31 2 0 0 0 0 43 33 2 0 0 0 0 44 33 1 0 0 0 0 45 35 2 0 0 0 0 46 35 1 0 0 0 0 47 37 2 0 0 0 0 48 37 1 0 0 0 0 49 38 1 0 0 0 0 50 38 1 0 0 0 0 51 38 1 0 0 0 0 52 39 1 0 0 0 0 53 39 1 0 0 0 0 54 39 1 0 0 0 0 55 40 1 0 0 0 0 56 40 1 0 0 0 0 57 40 1 0 0 0 0 58 41 2 0 0 0 0 59 43 1 0 0 0 0 60 44 2 0 0 0 0 61 45 1 0 0 0 0 62 46 2 0 0 0 0 63 47 1 0 0 0 0 64 48 2 0 0 0 0 65 59 2 0 0 0 0 66 61 2 0 0 0 0 67 63 2 0 0 0 0 6 5 1 0 0 0 0 19 15 2 0 0 0 0 36 27 1 0 0 0 0 34 28 1 0 0 0 0 32 29 1 0 0 0 0 58 42 1 0 0 0 0 65 60 1 0 0 0 0 66 62 1 0 0 0 0 67 64 1 0 0 0 0 M CHG 5 13 -1 14 3 32 -1 34 -1 36 -1 M END > 253995 > September 2014 > DTP/NCI DIS export via PP > 17904-78-8 > No Comparision - Unparameterized Atom - O(a12) connected atoms =[ C Eu ] > C40H24EuF12O8.C5H5N.H > 1093 > Piperidinium europium benzoyl trifluoroacetonate > Europate(1-), tetrakis(4,4,4-trifluoro-1-phenyl-1,3-butanedionato-O,O')-, hydrogen, compd. with pyridine $$$$ 269146 CML DOM 06261508302D 80 87 0 0 0 0 0 0 0 0999 V2000 -23.3535 -2.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.9023 -4.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6060 -5.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7174 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -7.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -9.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -8.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -10.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -3.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -8.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 -4.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6241 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -6.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -2.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4231 -0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9721 -0.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7551 -6.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1646 -6.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4251 -4.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2760 -3.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8665 -4.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1193 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4183 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8202 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5212 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4183 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8202 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1193 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5212 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.3176 -1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.7949 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.3079 -2.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3437 -4.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.8665 -3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 -8.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -10.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -10.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -10.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -8.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -7.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -7.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7590 -0.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.8046 0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8307 -2.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.3137 -7.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.4946 -8.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7174 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -4.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -4.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1193 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5212 -7.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -12.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9231 -10.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -1.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1731 1.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7222 0.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2221 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 44 1 0 0 0 0 2 24 1 0 0 0 0 2 44 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 55 1 0 0 0 0 5 58 1 0 0 0 0 6 52 1 0 0 0 0 6 55 1 0 0 0 0 7 50 1 0 0 0 0 7 53 1 0 0 0 0 8 47 1 0 0 0 0 8 50 1 0 0 0 0 9 39 2 0 0 0 0 10 13 1 6 0 0 0 10 32 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 14 11 1 6 0 0 0 12 45 1 0 0 0 0 12 48 1 0 0 0 0 14 16 1 0 0 0 0 14 76 1 0 0 0 0 36 15 1 6 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 1 0 0 0 18 21 1 0 0 0 0 18 78 1 0 0 0 0 20 21 1 0 0 0 0 21 79 1 6 0 0 0 21 80 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 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 35 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 39 1 0 0 0 0 37 70 1 0 0 0 0 38 73 1 0 0 0 0 40 41 1 0 0 0 0 40 61 1 0 0 0 0 41 42 1 0 0 0 0 41 60 1 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 49 1 0 0 0 0 48 49 1 0 0 0 0 48 75 1 0 0 0 0 49 74 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 53 72 1 0 0 0 0 54 71 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 59 1 0 0 0 0 57 69 1 0 0 0 0 58 59 1 0 0 0 0 58 68 1 0 0 0 0 59 66 1 0 0 0 0 66 67 1 0 0 0 0 76 77 1 0 0 0 0 M END > 269146 > September 2014 > DTP/NCI DIS export via PP > 12677-11-1 > Consistent with Molecular Formula > C52H76O24 > 1085 > Variamycin > VARIAMYCIN > Variamitsin > VARIAMYCIN RUSSIAN > Antibiotic 6604-9A > Mithramycin, 3-C-demethyl-4-C-methyl- > Mithramycin, 3(C)-demethyl-4(C)-methyl > L-threo-2-Pentulose, 5-deoxy-1-C-[7''-[2,6-dideoxy-3-O-(2,6-dideoxy.beta.-D-arabino-hexopyranosyl)-.beta.-D-arabino-hexapyranosyl]oxy]-3-[(O-2,6-dideoxy-4-O-methyl-.alpha.-L-lyxo-hexapyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3)-2,6-dideoxy-.beta.-D-arabino-hexopyranosy)]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl > D-arabino-Hexapyranoside, 6-[[2,6-dideoxy-3-O-(2,6-dideoxy-.beta.-D-arabino-hexapyranosyl)-.beta.-D-arabino-hexopyranosyl]oxy]-3-(3,4-dihyroxy-1-methoxy-2-oxopentyl)-1,2,3,4-tetrahydro-8,9-dihydroxy-7-methyl-1-oxo-2-anthryl-O-2,6-dideoxy-4-methoxy-.alpha.-D-lyxo-hexopyranosyl-(1.fwdarw.3)-, .beta. $$$$ 306864 CML DOM 06261508302D 71 80 0 0 0 0 0 0 0 0999 V2000 -0.1956 -7.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -7.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -9.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -9.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -8.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 -10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -9.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5494 -9.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7944 -13.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.6564 -10.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8281 -10.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 -11.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 -10.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9197 -10.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 -11.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0765 -11.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6604 -11.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7714 -13.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1984 -11.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6555 -11.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1426 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5997 -12.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0267 -11.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8630 -12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4469 -12.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0307 -11.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1417 -13.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3552 -12.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0198 -13.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6037 -13.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1875 -13.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0037 -10.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2472 -11.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.9700 -13.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.1835 -12.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3901 -14.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9740 -14.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2526 -15.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6688 -15.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4094 -17.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8256 -17.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1959 -17.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.4429 -11.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.3862 -13.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.8823 -14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5509 -12.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4119 -10.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6146 -11.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2985 -15.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5578 -13.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 -10.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -7.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.2403 -10.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.8132 -12.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.5539 -13.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.1268 -15.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.7798 -17.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.8990 -12.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5954 -10.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0391 -16.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3527 -19.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.1083 -9.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6121 -18.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6713 -9.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9849 -12.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3010 -8.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2901 -10.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0240 -8.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 -7.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -7.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 53 1 0 0 0 0 2 3 1 0 0 0 0 2 71 1 0 0 0 0 3 6 1 0 0 0 0 4 53 1 0 0 0 0 4 52 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 70 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 47 1 0 0 0 0 9 22 1 0 0 0 0 9 59 1 0 0 0 0 10 44 1 0 0 0 0 10 24 1 0 0 0 0 10 55 1 0 0 0 0 11 49 1 0 0 0 0 11 20 1 0 0 0 0 11 65 1 0 0 0 0 12 52 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 69 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 49 1 0 0 0 0 19 51 1 0 0 0 0 19 28 1 0 0 0 0 20 48 1 0 0 0 0 20 29 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 33 1 0 0 0 0 22 45 1 0 0 0 0 22 34 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 68 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 66 1 0 0 0 0 30 37 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 32 38 1 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 56 1 0 0 0 0 39 46 1 0 0 0 0 39 41 1 0 0 0 0 39 61 1 0 0 0 0 40 50 1 0 0 0 0 40 46 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 58 1 0 0 0 0 42 43 1 0 0 0 0 42 64 1 0 0 0 0 43 62 1 0 0 0 0 65 67 1 0 0 0 0 M END > 306864 > September 2014 > DTP/NCI DIS export via PP > 50773-42-7 > Consistent with Molecular Formula > C51H82O20 > 1015 > DIOSGENIN TETRAGLYCOSIDE $$$$ 325319 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 363182 CML DOM 06261508302D 90 98 0 0 0 0 0 0 0 0999 V2000 -7.1251 1.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0893 2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0893 3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3883 1.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2076 2.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8288 2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0893 1.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6874 2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 4.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4193 1.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5003 -0.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9864 1.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6874 3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6755 6.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3883 2.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9864 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3883 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 2.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 6.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2856 8.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9864 5.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2854 3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5383 5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3883 5.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 0.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 9.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7774 8.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2854 6.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6873 6.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2854 2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5845 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6873 6.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8296 7.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 9.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2854 8.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5845 5.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 10.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 8.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5845 8.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8835 6.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 10.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 8.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5844 10.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8835 8.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 11.4108 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0460 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 9.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8835 11.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1825 8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 12.8880 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7731 10.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 9.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8835 12.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1825 10.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4816 8.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 8.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5844 13.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4816 11.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 8.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 7.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5844 14.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2854 12.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2854 15.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9863 13.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2853 17.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9863 14.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6873 12.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6873 15.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6873 17.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9863 17.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3882 17.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9863 19.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3882 19.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2853 20.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6872 20.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0891 20.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6872 21.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3882 22.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 0.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 10.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7806 10.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5844 17.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2853 21.6758 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 2 0 0 0 0 3 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 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 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 21 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 28 37 2 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 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 45 49 1 0 0 0 0 45 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 49 56 2 0 0 0 0 51 57 1 0 0 0 0 53 58 1 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 61 64 1 0 0 0 0 61 65 2 0 0 0 0 62 66 1 0 0 0 0 62 67 1 0 0 0 0 64 68 1 0 0 0 0 66 69 1 0 0 0 0 67 70 1 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 70 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 76 78 1 0 0 0 0 77 79 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 79 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 6 8 1 0 0 0 0 12 16 1 0 0 0 0 27 33 2 0 0 0 0 31 37 1 0 0 0 0 35 40 1 0 0 0 0 46 51 1 0 0 0 0 54 59 1 0 0 0 0 70 72 1 0 0 0 0 79 81 1 0 0 0 0 1 85 1 0 0 0 0 29 86 1 0 0 0 0 57 87 1 0 0 0 0 63 88 1 0 0 0 0 71 89 1 0 0 0 0 80 90 1 0 0 0 0 M CHG 2 49 1 55 -1 M END > 363182 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C61H90N2O21 > 1187 > U-64815 > ANTIBIOTIC 382B > KIJANIMICIN DERIV > Kijanimicin, 3(B)-O-de(2,6-dideoxy-.alpha.-L-ribo-hexopyranosyl)- $$$$ 603169 CML DOM 06261508302D 63 69 0 0 0 0 0 0 0 0999 V2000 3.0000 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 3.1399 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3740 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 5.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8692 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1682 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7663 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7663 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7663 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0654 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0654 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7663 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1682 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8692 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 8.2582 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7500 7.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 9.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 10.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 9.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0654 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0654 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9697 15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2197 17.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7197 17.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7197 14.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2197 14.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4697 15.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9697 15.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.4697 17.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4697 14.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 7.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 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 1 0 0 0 0 22 23 1 0 0 0 0 22 50 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 51 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 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 40 2 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 38 45 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 41 45 1 0 0 0 0 41 63 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 49 1 0 0 0 0 44 45 2 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 52 53 2 0 0 0 0 52 57 1 0 0 0 0 52 58 1 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 55 62 1 0 0 0 0 56 57 2 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 58 61 2 0 0 0 0 M CHG 3 7 1 41 1 59 -1 M END > 603169 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C42H36N8O2.2C7H7O3S > 1027 > Imidazo[1,2-a]pyridinium, 2,2'-[1,4-phenylenebis(carbonyl- 2-hydrazinyl-1-ylidene-2-propenylidene-4,1-phenylene)]bis [1-methyl-, salt with 4-methylbenzenesulfonic acid (1:2) $$$$ 638352 CML DOM 06261508302D 57 61 0 0 0 0 0 0 0 0999 V2000 5.4706 11.5245 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 6.7697 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 12.2745 0.0000 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 10.6668 11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5639 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2648 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8629 14.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 13.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4610 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0591 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0591 16.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 16.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4610 16.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3581 13.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6572 14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6571 16.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3581 16.7746 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 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 18.2746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.2600 18.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 19.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2600 18.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 9.2745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6177 7.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1177 10.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 14.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 13.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 15.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 15.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7600 12.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 17.1361 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 51 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 33 34 2 0 0 0 0 33 47 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 39 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 43 44 2 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 47 48 2 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 51 52 2 0 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 M CHG 1 57 1 M END > 638352 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C32H22N6O14S4.4Na > 935 > QUINOBENE > Quinobene > 4,4'-Bis(8-hydroxy-5-sulfo-7-quinolineazo)stilbene-2,2'-disulfonic acid, tetrasodium salt $$$$ 640342 CML DOM 06261508302D 69 74 0 0 0 0 0 0 0 0999 V2000 15.3240 5.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1672 4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3807 3.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2239 1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8536 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7968 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6401 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4374 0.8633 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.8078 1.4734 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.2806 -0.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6968 -0.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3265 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0146 -2.4343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5228 -2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9127 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0274 -0.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4455 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7728 -3.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2728 -3.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5228 -5.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7728 -6.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5228 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7729 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 -10.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0229 -10.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7729 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0229 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7729 -11.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2729 -11.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0229 -12.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4046 -14.1969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.8311 -13.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8311 -12.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4045 -11.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9410 -10.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2729 -14.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 -0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 0.2279 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9837 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0447 -14.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8879 -16.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1014 -16.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9446 -18.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5743 -19.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3608 -18.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5176 -16.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4717 -16.3784 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 24.6853 -17.2601 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.6285 -14.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4175 -20.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0506 -3.6041 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 17.5229 -12.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0229 -15.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5229 -20.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0229 -20.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2729 -19.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0229 -18.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5229 -18.1796 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.2729 -19.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5229 -15.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2729 -14.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2729 -16.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 -2.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9642 -1.7025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9739 -0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 66 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 36 2 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 43 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 55 2 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 69 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 53 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 56 63 1 0 0 0 0 57 58 2 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 65 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 M CHG 7 8 1 9 -1 41 1 50 1 51 -1 54 -1 61 1 M END > 640342 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C48H44N12O6S2.2Cl > 1020 $$$$ 643834 CML DOM 06261508302D 77 76 0 0 0 0 0 0 0 0999 V2000 -23.2501 31.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5001 30.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0001 30.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2501 29.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7501 26.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0001 25.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5001 25.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7501 24.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 24.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 22.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 21.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 22.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 21.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7501 29.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0001 30.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5001 30.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7501 29.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2501 29.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5001 28.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0001 28.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2501 26.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5001 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0001 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2501 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7501 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2501 16.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7501 16.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0001 17.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5001 17.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7501 18.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 18.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 17.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 20.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 20.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0001 9.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7501 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0001 12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5001 12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7500 13.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 13.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5001 15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0001 15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 11.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 13.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 16.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 16.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 17.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 18.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0001 17.1889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.2991 17.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5981 17.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0001 15.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2991 14.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2991 13.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 21 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 42 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 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 51 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 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 56 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 0 0 0 0 52 65 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 64 68 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 76 1 0 0 0 0 68 69 2 0 0 0 0 68 77 1 0 0 0 0 70 71 1 0 0 0 0 70 73 1 0 0 0 0 71 72 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 M END > 643834 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Error parsing formula prefix - 2( > C61H96O10.2(C3H9NO2) > 1172 $$$$ 697468 CML DOM 06261508302D 66 70 0 0 0 0 0 0 0 0999 V2000 -26.7308 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4318 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4318 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7308 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4318 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.2080 -7.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.2438 -6.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.0298 -9.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -28.0298 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7308 -12.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -29.3289 -12.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.1722 -6.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.6592 -5.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.1820 -4.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.6689 -3.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.6331 -2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.1103 -2.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.6234 -4.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.8337 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -12.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2451 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2451 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -8.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3480 -7.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7499 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8432 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -6.0000 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 -21.5346 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 35 36 1 0 0 0 0 36 54 2 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 37 60 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 40 2 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 47 1 0 0 0 0 42 50 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 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 M CHG 2 51 1 52 -1 M END > 697468 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C45H58N8O12 > 903 > N-acetyl-1-benzyl-muramyl-L-valil-D-isoglutamyl-N-.delta.-butylamino-9'(1'-nitroacridine) $$$$ 3053 CML DOM 06261508302D 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 > September 2014 > 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 $$$$ 18268 CML DOM 06261508302D 113113 0 0 0 0 0 0 0 0999 V2000 -1.4505 18.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 14.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 13.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 21.4732 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 21.0939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9115 16.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7989 15.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 28.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6666 26.1825 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 14.2093 20.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5743 27.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3528 23.7395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7127 31.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6802 30.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0666 30.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8708 29.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 23.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 21.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 22.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 20.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 18.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 17.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6911 20.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1348 19.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4296 17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5041 18.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 13.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5755 12.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2807 15.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7244 14.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0192 12.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0936 13.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 12.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 11.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 13.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 18.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 16.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 15.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 14.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 13.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 13.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 11.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 19.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 20.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 14.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 13.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 20.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 22.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 20.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 19.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 17.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 17.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 16.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 15.8255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 14.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 13.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5373 12.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 26.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1380 28.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 29.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 25.3073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2499 23.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 23.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6163 21.1614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9856 19.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9111 18.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9477 17.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3219 21.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3381 28.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9302 30.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5032 22.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2452 21.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8010 20.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6488 28.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6646 25.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1645 25.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3913 26.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7310 23.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9162 21.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5090 19.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3700 21.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 28.2790 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 1.8037 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 4.7935 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 11.4853 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -6.6160 14.4208 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 30.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 32.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 30.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 29.8067 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 27.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 25.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 27.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 29.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 3.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 4.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 5.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 6.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 7.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 6.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 8.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 10.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 9.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 8.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2467 12.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 12.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 11.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7703 21.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7109 20.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0668 22.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3030 21.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 44 1 0 0 0 0 2 36 1 0 0 0 0 2 39 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 46 1 0 0 0 0 4 50 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 48 1 0 0 0 0 6 22 2 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 60 1 0 0 0 0 9 59 1 0 0 0 0 10 24 2 0 0 0 0 11 70 1 0 0 0 0 11 75 1 0 0 0 0 11 78 1 0 0 0 0 12 72 1 0 0 0 0 12 76 1 0 0 0 0 12 79 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 70 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 21 66 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 69 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 68 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 41 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 44 45 2 0 0 0 0 46 47 1 0 0 0 0 46 54 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 59 60 1 0 0 0 0 59 62 1 0 0 0 0 60 61 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63112 1 0 0 0 0 65 66 1 0 0 0 0 65112 1 0 0 0 0 66 67 2 0 0 0 0 70 71 2 0 0 0 0 72 73 1 0 0 0 0 72 80 1 0 0 0 0 73 74 2 0 0 0 0 73110 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 83 92 1 0 0 0 0 84 96 1 0 0 0 0 85100 1 0 0 0 0 86104 1 0 0 0 0 87107 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 88 91 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 98 99 1 0 0 0 0 100101 1 0 0 0 0 100102 1 0 0 0 0 102103 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 110113 1 0 0 0 0 111113 1 0 0 0 0 112113 1 0 0 0 0 M END > 18268 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - R#(a11) connected atoms =[ C ] > C64H90N12O16.C63H88N12O16.C62H86N12O16 > 3808 > Dactinomycin > Kaken > HBF 386 > Sanamycin > Hizarocin > Naramycin > CACTINOMYCIN > Cactinomycin > Ba A-7783NIK > ACTINOMYCIN C > Cycloheximide > Actinomycin C > Cyclohexamide > Actinochrysin > Cyclohemimide > Antibiotic from Streptomyces chrysomallus $$$$ 71948 CML DOM 06261508302D 80 90 0 0 0 0 0 0 0 0999 V2000 -20.6836 -17.7311 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -20.6836 -19.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1836 -17.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.1836 -17.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.6836 -16.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3845 -15.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9826 -15.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3845 -13.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9579 -15.9446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -23.2816 -16.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9826 -13.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9580 -13.5175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -20.6836 -13.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0763 -14.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4944 -12.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5763 -14.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8263 -16.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8263 -13.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3263 -16.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3263 -13.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5763 -14.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3226 -17.1448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.1090 -15.0429 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.9522 -16.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9943 -14.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6532 -17.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6532 -18.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3542 -16.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3541 -19.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0551 -17.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0551 -18.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7561 -19.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 -18.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 -21.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5937 -9.2919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -21.8437 -10.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.2946 -8.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.8927 -10.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.3437 -7.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5937 -6.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8437 -7.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3437 -5.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1264 -6.3820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -25.5937 -9.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.5937 -6.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3400 -4.2801 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -24.8437 -5.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9697 -4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6519 -2.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6706 -4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3716 -4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6706 -2.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0725 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3716 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0726 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6460 -4.6037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -15.6460 -2.1766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -14.7643 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1825 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2643 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5143 -4.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5143 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0143 -4.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0143 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2643 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0106 -5.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7971 -3.7019 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.6403 -5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6824 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -5.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -7.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 -5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 -8.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 -5.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 -7.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 -8.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -7.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -9.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3437 -10.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3845 -19.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 2 0 0 0 0 21 19 2 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 26 2 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 2 0 0 0 0 31 29 2 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 32 1 0 0 0 0 36 35 1 0 0 0 0 37 35 2 0 0 0 0 38 35 2 0 0 0 0 39 35 1 0 0 0 0 40 39 2 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 45 41 2 0 0 0 0 46 42 1 0 0 0 0 47 42 2 0 0 0 0 48 43 1 0 0 0 0 49 46 1 0 0 0 0 50 48 1 0 0 0 0 51 50 2 0 0 0 0 52 50 1 0 0 0 0 53 51 1 0 0 0 0 54 52 2 0 0 0 0 55 53 2 0 0 0 0 56 53 1 0 0 0 0 57 55 1 0 0 0 0 58 56 1 0 0 0 0 59 57 1 0 0 0 0 60 58 1 0 0 0 0 61 60 2 0 0 0 0 62 60 1 0 0 0 0 63 61 1 0 0 0 0 64 62 2 0 0 0 0 65 63 2 0 0 0 0 66 63 1 0 0 0 0 67 65 1 0 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 71 70 2 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 74 72 2 0 0 0 0 75 73 2 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 76 1 0 0 0 0 13 11 1 0 0 0 0 14 12 2 0 0 0 0 21 20 1 0 0 0 0 24 23 2 0 0 0 0 31 30 1 0 0 0 0 47 45 1 0 0 0 0 48 46 2 0 0 0 0 55 54 1 0 0 0 0 58 57 2 0 0 0 0 65 64 1 0 0 0 0 68 67 2 0 0 0 0 75 74 1 0 0 0 0 36 79 1 0 0 0 0 2 80 1 0 0 0 0 M CHG 5 12 1 23 1 46 1 57 1 67 1 M END > 71948 > September 2014 > DTP/NCI DIS export via PP > Inconsistent with Molecular Formula - no structure mapped to Cl from C33H31N4O3S4.C25H25N3O3S3.5Cl > C33H31N4O3S4.C25H25N3O3S3.5Cl > 1349 > Thioflavine S $$$$ 125066 CML DOM 06261508302D 110114 0 0 0 0 0 0 0 0999 V2000 -10.1024 25.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 24.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 22.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 22.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 23.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 23.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 23.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 25.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 23.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 21.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 23.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 24.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 25.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 20.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 20.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 18.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 17.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2053 18.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2053 20.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2053 23.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 16.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 17.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 18.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 15.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 16.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 14.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 17.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 17.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 16.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 17.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 15.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 18.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 19.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 19.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 17.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 18.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 21.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 23.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 20.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 22.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 19.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 23.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 23.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0842 23.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2978 26.2822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0842 25.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 26.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 27.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 27.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 30.3489 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 28.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 28.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 30.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 31.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 30.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 29.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 33.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 34.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 35.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 37.2215 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 0.8390 19.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 21.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 37.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 38.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 16.4005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 15.6505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 16.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 20.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 23.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 32.2797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 13.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 12.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 13.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 11.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 12.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 14.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 11.5968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 10.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 11.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0957 9.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 8.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 7.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2100 10.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8004 9.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 9.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 7.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 6.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 3.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 5.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 6.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 5.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 2.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5438 9.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 5.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 7.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 2.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 5.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 2.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 4.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 5.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8522 29.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8522 27.9679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.3522 27.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8522 26.4679 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -13.3522 27.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4704 11.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 17.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 19.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1024 17.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 1 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 1 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16110 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 65 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 66 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 6 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 6 0 0 0 30108 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 1 0 0 0 32 61 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 1 0 0 0 37 68 1 0 0 0 0 38 42 2 0 0 0 0 38 69 1 0 0 0 0 39 41 1 6 0 0 0 39 62 1 0 0 0 0 39109 1 0 0 0 0 43 44 1 0 0 0 0 43 69 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 45 48 1 0 0 0 0 46 47 2 0 0 0 0 47 49 1 0 0 0 0 48 49 2 0 0 0 0 49 51 1 0 0 0 0 50 51 1 0 0 0 0 50 54 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 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 70 1 0 0 0 0 57 58 1 0 0 0 0 57 70 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 63 1 0 0 0 0 60 64 1 0 0 0 0 71 79 1 0 0 0 0 73 74 2 0 0 0 0 73 76 1 0 0 0 0 74 77 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 78 79 1 0 0 0 0 78 84 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 85 1 0 0 0 0 81 82 1 0 0 0 0 81 94 1 0 0 0 0 82 84 1 0 0 0 0 82 95 1 0 0 0 0 83 84 1 0 0 0 0 83107 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 89 1 0 0 0 0 87 91 1 0 0 0 0 88 91 1 0 0 0 0 88 97 1 0 0 0 0 88101 1 0 0 0 0 89 98 1 0 0 0 0 89101 1 0 0 0 0 90 91 1 0 0 0 0 90 96 1 0 0 0 0 92 93 2 0 0 0 0 92 99 1 0 0 0 0 92100 1 0 0 0 0 100101 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 103106 2 0 0 0 0 M CHG 2 60 1 105 -1 M END > 125066 > September 2014 > DTP/NCI DIS export via PP > 11056-06-7 > Inconsistent with Molecular Formula - Could not find formula fragment for HO4S- in C55H84N20O21S2.C55H84N17O21S3 > C55H84N20O21S2.C55H84N17O21S3 > 2841 > Bleomycin sulfate > Bleomycin > Blenoxane > BLM > Bleo > Bleocin $$$$ 125176 CML DOM 06261508302D 104111 0 0 0 0 0 0 0 0999 V2000 12.0786 15.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9957 16.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1679 15.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7819 20.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5855 15.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0340 19.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2447 17.5964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7398 14.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5533 15.6805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2125 17.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3072 3.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2044 5.9415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5034 8.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5034 2.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8025 4.4415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8025 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1015 6.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4005 7.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4005 2.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6996 3.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9986 5.9415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8376 8.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6881 -0.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2846 5.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5690 2.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7846 5.1915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7962 11.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2734 11.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2832 10.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2474 8.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2376 10.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7246 9.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4312 16.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0245 16.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8702 16.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4635 16.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3092 17.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1714 6.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6338 6.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5032 8.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0115 8.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1133 6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6996 6.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4005 5.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8025 5.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5034 6.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6511 13.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4832 14.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2070 13.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1465 15.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9923 16.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9053 6.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 5.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9053 3.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2044 4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5034 3.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 17.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1963 18.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 19.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5631 20.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6837 18.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0904 18.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5294 18.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1227 18.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9684 19.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5617 18.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8057 17.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6515 18.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5126 19.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6338 3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1714 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9986 4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4005 4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1015 3.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0229 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2829 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2082 -2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8733 -3.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6133 -2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1382 21.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2209 20.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7720 14.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1788 15.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7720 14.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3331 14.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3155 7.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8320 12.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3451 14.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3548 12.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1015 2.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4005 1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4005 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1015 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8025 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8025 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1015 8.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6177 -0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8865 2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8376 2.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0977 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4324 1.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5690 7.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0522 7.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 2 58 1 0 0 0 0 3 37 2 0 0 0 0 4 64 2 0 0 0 0 5 33 1 0 0 0 0 5 51 1 0 0 0 0 6 63 1 0 0 0 0 6 70 1 0 0 0 0 7 63 2 0 0 0 0 7 69 1 0 0 0 0 8 51 2 0 0 0 0 9 48 1 0 0 0 0 9 50 1 0 0 0 0 9 68 1 0 0 0 0 10 68 2 0 0 0 0 11 54 2 0 0 0 0 12 46 1 0 0 0 0 12 52 1 0 0 0 0 12 56 1 0 0 0 0 13 46 2 0 0 0 0 14 57 2 0 0 0 0 15 57 1 0 0 0 0 15 75 1 0 0 0 0 15 16 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 97 1 0 0 0 0 18 44 2 0 0 0 0 19 74 2 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 21 38 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 38 2 0 0 0 0 23 76 2 0 0 0 0 23 80 1 0 0 0 0 24 39 1 0 0 0 0 24 71 1 0 0 0 0 24 26 1 0 0 0 0 25 71 2 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 27 88 1 0 0 0 0 28 31 2 0 0 0 0 29 30 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 87 1 0 0 0 0 33 34 1 0 0 0 0 33 84 1 0 0 0 0 34 35 1 0 0 0 0 34 83 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39103 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 45 87 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 67 2 0 0 0 0 61 81 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 82 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72100 1 0 0 0 0 73 99 1 0 0 0 0 74 75 1 0 0 0 0 75 91 1 0 0 0 0 76 77 1 0 0 0 0 76101 1 0 0 0 0 77 78 2 0 0 0 0 77 98 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 91 92 2 0 0 0 0 91 96 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 103104 1 0 0 0 0 M END > 125176 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C45H54N8O10.C28H35N3O7 > 1393 > Mikamycin, B grade $$$$ 285116 CML DOM 06261508302D 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 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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 > September 2014 > 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)- $$$$ 333856 CML DOM 06261508302D 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 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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 > September 2014 > 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 $$$$ 615593 CML DOM 06261508302D 81 85 0 0 0 0 0 0 0 0999 V2000 -9.9716 -17.8385 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 -11.2706 -17.0885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -12.5697 -16.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4668 -14.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7658 -13.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7658 -11.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0649 -11.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0649 -14.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3639 -13.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7216 -19.1375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.4716 -20.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2216 -21.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7216 -21.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4716 -23.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2216 -21.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7216 -21.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -20.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -20.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -23.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -23.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2216 -24.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0384 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5384 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7884 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5384 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0384 -3.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7884 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7884 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2884 -4.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.2884 -3.1471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -16.2884 -6.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7884 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0384 -5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5384 -5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7884 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2884 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7884 -7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5384 -8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0384 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7884 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2884 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0384 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2884 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7884 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5134 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2634 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7635 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5135 -8.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7635 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2634 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0135 -8.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.7634 -7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.0134 -5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7635 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2635 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.0135 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5135 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7635 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5135 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2634 -4.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -20.2634 -6.1471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -20.2635 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.7634 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.7635 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5135 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0135 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7635 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8687 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1677 -16.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8687 -14.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5696 -13.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1677 -13.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9716 -23.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2216 -16.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9716 -15.2404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2216 -13.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4716 -15.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6726 -18.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3735 -17.8385 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3735 -16.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0745 -18.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 74 1 0 0 0 0 1 78 1 0 0 0 0 2 3 3 0 0 0 0 3 68 1 0 0 0 0 4 5 1 0 0 0 0 4 72 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 21 2 0 0 0 0 14 73 1 0 0 0 0 15 16 1 0 0 0 0 15 73 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 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 44 2 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 42 45 1 0 0 0 0 43 44 1 0 0 0 0 45 46 2 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 51 1 0 0 0 0 49 50 2 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 59 2 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 56 57 1 0 0 0 0 56 67 1 0 0 0 0 57 58 2 0 0 0 0 57 64 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 60 63 2 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 M CHG 5 1 2 2 1 10 1 30 -1 61 -1 M END > 615593 > September 2014 > DTP/NCI DIS export via PP > No Comparision - Unparameterized Atom - O(a74) connected atoms =[ Pt S ] > C24H42N2O6PtS2.C32H22N6O6S2 > 1365 $$$$ 14229 CML DOM 06261508302D 29 30 0 0 0 0 0 0 0 0999 V2000 -12.7159 -2.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 -2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1668 -4.5736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5197 1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8188 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1178 4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 4.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3139 4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0149 7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 14229 > September 2014 > DTP/NCI DIS export via PP > 69-05-6 > Consistent with Molecular Formula > C23H30ClN3O.2ClH > 473 > Quinacrine hydrochloride > Mepacrine > Atabrine dihydrochloride > Acrichine > Quinacrine > Acriquine > Mepacrine HCl > Erion > SN 390 > Mecryl > Atabrine > Palusan > Arichin > Metoquin > S.N. 390 > Pentilen > Palacrin > 866 R.P. > Atebrine > Italchin > Metochin > Metoquine > Crinodora > Chemiochin > Methoquine > Malaricida > Atebrin hydrochloride > Atabrine hydrochloride > Mepacrine hydrochloride > Chinacrin hydrochloride > Mepacrine dihydrochloride > Quinacrine dihydrochloride > Quinacrine dihydrochloride mustard > 3-Chloro-7-methoxy-9-[1-methyl-4-(diethylamino)butylamino]acridine dihydrochloride > 2-Methoxy-6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]acridine dihydrochloride > 6-Chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxyacridine dihydrochloride > 3-Chloro-9-[4'-(diethylamino)-1'-methylbutyl]amino]-7-methoxyacridine dihydrochloride > 2-Chloro-5-[[.omega.-(diethylamino)-.alpha.-methylbutyl)amino]-7-methoxyacridine dihydrochloride > Acridine, 6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxy-, dihydrochloride, dihydrate > WLN: T C666 BNJ EG IMY1&3N2&2 LO1 &GH 2 > 1,4-Pentanediamine, N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-, dihydrochloride > Acridine, 6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxy-, dihydrochloride > Acridine, 6-chloro-9-[[4-(diethylamino)-1-methylbutyl]amino]-2-methoxy-, dihydrochloride $$$$ 65423 CML DOM 06261508302D 18 20 0 0 0 0 0 0 0 0999 V2000 1.6740 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 0.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 -1.8630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 -3.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 -5.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -8.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 -7.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 -6.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8023 -2.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > 65423 > September 2014 > DTP/NCI DIS export via PP > 550-33-4 > Consistent with Molecular Formula > C10H12N4O4 > 252 > NSC 65423 > Nebularine > NEBULARINE > Purinosine > Nebularin(E) > L 534857-0-2 > Nebularin (E) > Ribosylpurine > Purine riboside > Purine, ribosyl- > Isopurine, ribosyl- > Purine ribonucleoside > 9-Purine ribonucleoside > 9-.beta.-Ribofuranosylpurine > 9-(.beta.-D-Ribofuranosyl)purine > 9H-Purine, 9.beta.-D-ribofuranosyl- > 9H-Purine, 9-.beta.-D-ribofuranosyl- > WLN: T56 BN DN FN HNJ B- BT5OTJ CQ DQ E1Q > WLN: T56 BN DN FN HNJ D- BT5OTJ CQ DQ E1Q $$$$ 72961 CML DOM 06261508302D 19 21 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 M END > 72961 > September 2014 > DTP/NCI DIS export via PP > 10299-44-2 > Consistent with Molecular Formula > C9H12N6O4 > 268 > 8-Azadenosine > 8-Azaadenosine > 3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, 3-.beta.-D-ribofuranosyl- > 3H-v-Triazolo[4,5-d]pyrimidine, 7-amino-3-.beta.-D-ribofuranosyl- $$$$ 102811 CML DOM 06261508302D 20 22 0 0 0 0 0 0 0 0999 V2000 2.3236 -1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 0.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -5.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -4.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -9.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -8.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -7.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 17 18 1 0 0 0 0 M END > 102811 > September 2014 > DTP/NCI DIS export via PP > 6742-12-7 > Consistent with Molecular Formula > C10H13N5O4 > 267 > Formycin A > D-Ribitol, 1-C-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)- 1,4-anhydro-, (S)- > 1H-Pyrazolo[4,3-d]pyrimidine, 7-amino-3-.beta.-D-ribofuranosyl- $$$$ 165897 CML DOM 06261508302D 19 20 0 0 0 0 0 0 0 0999 V2000 4.8211 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 3 0 0 0 0 M END > 165897 > September 2014 > DTP/NCI DIS export via PP > 40448-85-9 > Consistent with Molecular Formula > C14H14N2O2S > 274 > 2-CYANO-6-METHOXY-1(2H)-QUINOLINECARBOTHIOIC ACID, S-ETHYL ESTER > 1(2H)Quinolinecarbothioic acid, 2-cyano-6-methoxy-, S-ethyl ester > 1(2H)-Quinolinecarbothioic acid, 2-cyano-6-methoxy-, S-ethyl ester $$$$ 305819 CML DOM 06261508302D 32 32 0 0 0 0 0 0 0 0999 V2000 2.2704 14.4088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 15.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 15.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 13.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 13.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 8.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 7.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 6.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 7.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 8.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 9.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 6.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 7.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 8.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 9.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 10.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 11.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 10.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7533 10.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 4.9971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 3.4971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 4.9971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 6.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4052 5.1980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9052 7.7961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 5.7471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 11.7471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0523 11.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0523 10.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7533 9.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 11.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > 305819 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C18H20F6N2O.H3O4P > 492 > 1-(2,8 -is(trifluoromethyl)quinolin-4-yl)-3-(tert-butylamino)propan-1-ol, phosphoric acid $$$$ 166454 CML DOM 06261508302D 35 37 0 0 0 0 0 0 0 0999 V2000 -17.1620 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1620 -13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -11.5246 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.2649 -14.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -13.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 N 0 3 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 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -5.3702 -13.1986 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -16.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9659 -7.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -11.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 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 1.0245 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 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 31 34 1 0 0 0 0 M CHG 3 7 1 13 1 21 -1 M END > 166454 > September 2014 > DTP/NCI DIS export via PP > 522-51-0 > Consistent with Molecular Formula > C30H40N4.2Cl > 528 > SP > Sorot > Evazol > Efisol > Ivazil > Oralgol > Erosept > Dekamin > Dekadin > Sentril > Sanoral > BAQD 10 > Rumilet > Labosept > Grocreme > Dequadin > Dequavet > Decamine > Polycidine > Dequavagyn > Dequalin chloride > Dequadin chloride > Dequalinium chloride > Decamine, pharmaceutical > Decamethylenebis[4-aminoquinaldinium chloride] > 1,10-Decamethylenebis[4-aminoquinaldinium chloride] > 1,1'-Decamethylenebis[4-aminoquinaldinium chloride] > 1,1'-Decamethylenebis(4-aminoquinaldinium chloride) > Quinaldinium, 1,1'-decamethylenebis[4-amino]-, dichloride > WLN: T66 BKJ C1 EZ B10- BT66 BKJ C1 EZ &Q 2 &G 2 > Quinolinium, 1,1'-(1,10-decanediyl)bis[4-amino-2-methyl-, dichloride > Quinaldinium, 1,1'-decamethylenebis[4-amino-, dichloride $$$$ 219734 CML DOM 06261508302D 38 43 0 0 0 0 0 0 0 0999 V2000 -11.1423 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -3.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -5.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -1.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -7.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -6.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -6.0228 0.0000 N 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 -7.2452 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 25 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 29 31 1 0 0 0 0 30 35 1 0 0 0 0 31 38 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > 219734 > September 2014 > DTP/NCI DIS export via PP > 57780-57-1 > Consistent with Molecular Formula > C34H34N4 > 499 > 1,8-Octanediamine, N,N'-di-9-acridinyl- $$$$ 683792 CML DOM 06261508302D 39 43 0 0 0 0 0 0 0 0999 V2000 3.6226 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 1.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3140 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -1.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0640 2.3236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -4.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -6.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2110 -7.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2110 -8.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -9.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -8.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -10.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -11.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 18 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 27 37 1 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 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 38 39 1 0 0 0 0 M END > 683792 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C34H40N2O2.2ClH > 582 > 4,4'-Bipiperidine, 1,1'-bis[(6-methoxy- 2-naphthalenyl)methyl]-, dihydrochloride $$$$ 70929 CML DOM 06261508302D 54 61 0 0 0 0 0 0 0 0999 V2000 -2.8619 -11.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -1.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -16.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -9.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -3.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -7.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -14.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3881 -7.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -5.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -6.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -4.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -2.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 -6.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 -7.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -14.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -14.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -14.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -14.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -15.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -15.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -16.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -18.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -18.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 -12.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -15.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 -15.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -16.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -19.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -19.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -16.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -15.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -18.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -10.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -5.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3881 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 35 1 0 0 0 0 3 38 1 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 24 2 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 53 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 28 35 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 41 1 0 0 0 0 32 45 1 0 0 0 0 33 34 1 0 0 0 0 33 44 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 37 49 1 0 0 0 0 38 39 1 0 0 0 0 38 48 1 0 0 0 0 39 46 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > 70929 > September 2014 > DTP/NCI DIS export via PP > 11048-97-8 > Consistent with Molecular Formula > C41H50N2O11 > 747 > B 26158 > HEDAMYCIN > Hedamycin > HEDAMYCIN > Antibiotic B26,158 > Crystalline Antibiotic B 26,158 > Antiobiotic B 28158, crystalline > 4H-Anthra[1,2-b]pyran-4,7,12-trione, 2-(3,3'-dimethyl[2,2'-bioxiran]-3-yl)-11-hydroxy-5-methyl-8-[2,3,6-trideoxy-3-(dimethylamino)-.beta.-D-arabino-hexopyranosyl]-10-[2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-.alpha.-L-lyxo-hexopyranosyl]- $$$$ 675593 CML DOM 06261508302D 46 48 0 0 0 0 0 0 0 0999 V2000 -18.5615 5.3505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.5615 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9635 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2625 7.6005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 6.1005 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.3654 5.3505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -14.6644 7.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6644 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3654 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.6496 0.0000 N 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 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7673 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 1.6004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.0664 1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 3.1005 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.7673 3.8505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.1692 3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4683 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8606 3.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5615 8.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5615 9.8505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.6005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -19.8606 7.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.1596 8.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4587 7.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.7577 8.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8606 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1596 5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4587 6.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -0.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 -3.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 23 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 23 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 31 32 2 0 0 0 0 31 40 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M CHG 4 8 1 9 -1 24 1 25 -1 M END > 675593 > September 2014 > DTP/NCI DIS export via PP > Consistent with Molecular Formula > C28H42N10O4S4 > 711 > Carbamodithioic acid, dipropyl-, diester with 1,4-piperazinediylbis(2-methyl-5-nitro-4-pyrimidinyl- 6-thiol) $$$$ 324368 CML DOM 06261508302D 35 34 0 0 0 0 0 0 0 0999 V2000 -6.5617 2.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 3.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 5.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 3.9968 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7759 4.7468 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 6.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 8.8649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.0389 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7889 3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2889 3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0389 4.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5389 4.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2889 5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7889 5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5389 7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0389 7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7889 8.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2889 8.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0389 7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5389 7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2889 8.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.7889 8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5389 7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0389 7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7889 8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8117 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 7.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 8.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 7.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 10.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 9.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 324368 > September 2014 > DTP/NCI DIS export via PP > 65492-82-2 > Consistent with Molecular Formula > C27H58NO6P > 524 > ALP > Edelfosine > Et-18-OCH3 > ALKYL-LYSOPHOSPHOLIPID > 1-Octadecyl-2-methylphosphorylcholine > Choline, 1-octadecyl-2-methoxy-3-phosphoryl- > PHOSPHORYLCHOLINE, 1-OCTADECYL-2-METHYL- (ALP) > 3,5,9-Trioxa-4-phosphaheptacosan-1-aminium, 4-hydroxy-7-methoxy-N,N,N-trimethyl-, hydroxide, inner salt, 4-oxide $$$$