740 CML DOM 11141710222D 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 > June 2016 > NCI/DIS 2D > 59-05-2 > 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-(+)- $$$$ 750 CML DOM 11141710222D 14 13 0 0 0 0 0 0 0 0999 V2000 -4.5386 -0.4624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -1.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 0.4624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -0.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > 750 > June 2016 > NCI/DIS 2D > 55-98-1 > C6H14O6S2 > 246 > Busulfan > Myleran > Busulfex > 1,4-Dimethylsulfonoxybutane > 1,4-Butanediol dimethylsulfonate > GT 41 > X 149 > Mablin > NSC-750 > NSC 750 > Mileran > MYLERAN > GT 2041 > G.T. 41 > CB 2041 > Mielosan > Misulban > Mitostan > AN 33501 > Myelosan > Buzulfan > Mielucin > Mylecytan > Busulphan > C.B. 2041 > Mielevcin > Milecitan > NCI-C01592 > 2041 C. B. > Citosulfan > Leucosulfan > Myeloleukon > Sulphabutin > NSC-750sulphabutin > 1,4-Dimesyloxybutane > 1,4-Dimethanesulfonoxybutane > 1,4-Dimethylsulfonyloxybutane > 1,4-Dimethanesulfonyloxybutane > 1,4-Bis[methanesulfonoxy]butane > 1,4-Bis(methanesulfonyloxy)butane > 1,4-Butanediol dimethanesulfonate > Tetramethylene dimethane sulfonate > Tetramethylene bis[methanesulfonate] > Methanesulfonic acid, tetramethylene ester > WLN: WS1&O4OSW1 > 1,4-Butanediol, dimethanesulfonate > 1,4-Butanediol, dimethanesulfonate > Sulfabutin $$$$ 752 CML DOM 11141710222D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.2123 -5.5193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -7.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -2.9780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -8.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -2.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -6.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -8.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 M END > 752 > June 2016 > NCI/DIS 2D > 154-42-7 > C5H5N5S > 167 > Thioguanine > 6-Thioguanine > Lanvis > Tioguanine > 6-Mercaptoguanine > 2-Aminopurine-6-thiol > 2-Amino-6-mercaptopurine > Tioguanin > TG > 2-Amino-6-purinethiol > X 27 > 6-Mercapto-2-aminopurine > Purine-6-thiol, 2-amino- > BW 5071 > 2-Aminopurine-6(1H)-thione > Tabloid > 2-Amino 6MP > Thioguanine > Wellcome U3B > 6-THIOGUANINE > NSC 752 > 2-Aminopurin-6-thiol > WLN: T56 BNM FYM INJ FUS HZ > 6H-Purine-6-thione, 2-amino-1,7-dihydro- > Purine-6(1H)-thione, 2-amino- > Thioguanine > Guanine, thio- $$$$ 755 CML DOM 11141710222D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.2292 -4.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.1444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -6.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -7.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -5.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -5.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -6.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 755 > June 2016 > NCI/DIS 2D > 50-44-2 > C5H4N4S > 152 > Mercaptopurine > 6-Purinethiol > 6-Mercaptopurine > 6-Thiopurine > Purinethol > 6-MP > 3H-Purine-6-thiol > Purine, 6-mercapto- > 7-Mercapto-1,3,4,6-tetrazaindene > Ismipur > MP > Leukeran > Leukerin > Leupurin > Purine-6-thiol, monohydrate > Mercapurin > Purimethol > Mercaleukin > Mern > 6-Thioxopurine > U-4748 > 6-Mercaptopurin > NCI-C04886 > 6 MP > Puri-Nethol > Mercaleukim > NSC 755 > WLN: T56 BM DN FN HNJ ISH > 6-MERCAPTOPURINE > 6H-Purine-6-thione, 1,7-dihydro- > Purine-6-thiol > Purinethiol > Hypoxanthine, thio- $$$$ 762 CML DOM 11141710222D 9 7 0 0 0 0 0 0 0 0999 V2000 -8.5442 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 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 -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 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 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 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 762 > June 2016 > NCI/DIS 2D > 55-86-7 > C5H11Cl2N.ClH > 193 > Mechlorethamine hydrochloride > Mustargen hydrochloride > HN2 > Nitrogen mustard hydrochloride > Dichloromethyldiethylamine hydrochloride > Bis(2-chloroethyl)methylamine hydrochloride > HN2 hydrochloride > Methyldi(2-chloroethyl)amine hydrochloride > Di(2-chloroethyl)methylamine hydrochloride > Methylbis(2-chloroethyl)amine hydrochloride > BIS(2-CHLOROETHYL)METHYLAMINE HYDROCHLORIDE > N-Methylbis(2-chloroethyl)amine hydrochloride > Methyldi(.beta.-chloroethyl)amine hydrochloride > 1,5-Dichloro-3-methyl-3-azapentane hydrochloride > Methylbis(.beta.-chloroethyl)amine hydrochloride > 2,2'-Dichloro-N-methyldiethylamine hydrochloride > N-Methyl-2,2'-dichlorodiethylamine hydrochloride > 2,2'-Dichloro-N-methyldiethylamino hydrochloride > Azotoyperite > N-Methylbis(.beta.-chlorethyl)amine hydrochloride > Mitoxine > Methyl bis(.beta.-chloroethyl)amine, hydrochloride > Carolysine > Diethylamine, 2,2'-dichloro-N-methyl, hydrochloride > Caryolysine > MBA hydrochloride > .beta.,.beta.'-Dichlorodiethyl-N-methylamine hydrochloride > 2-Chloro-N-(2-chloroethyl)-N-methylethanamine hydrochlroide > Dema > Nitol > SK 101 > N-Lost > C 6866 > Erasol > Dimitan > Embichin > Erasol hydrochloride > Mustine hydrochloride > NSC-762 hydrochloride > Embichin hydrochloride > Chloramin hydrochloride > Dichloren hydrochloride > Caryolysine hydrochloride > Chlormethine hydrochloride > Mechorethamine hydrochloride > Nitrogranulogen hydrochloride > Embikhine > Dichloren > Embechine > Erasol-Ido > NCI-C56382 > Nitol takeda > Chlorethazine > Chlormethinum > NM > Chlorethamine > Mebichloramine > Stickstofflost > Nitol "takeda" > Nitrogranulogen > Mustine hydrochlor > Nitrogen Mustard hydrochloride > WLN: G2N1&2G &GH > Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride > Diethylamine, 2,2'-dichloro-N-methyl-, hydrochloride > Kloramin > Chloramin > Chloramine $$$$ 1390 CML DOM 11141710222D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.6791 -2.4128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -6.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -3.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -4.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -5.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -2.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -4.6628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 8 10 1 0 0 0 0 M END > 1390 > June 2016 > NCI/DIS 2D > 315-30-0 > C5H4N4O > 136 > Allopurinol > Lopurin > 4-HPP > HPP > 4-Hydroxypyrazolo[3,4-d]pyrimidine > 4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine > 1H-Pyrazolo[3,4-d]pyrimidin-4-ol > Uripurinol > 4-Hydroxy-3,4-pyrazolopyrimidine > 4-Hydroxypyrazolyl[3,4-d]pyrimidine > 4'-Hydroxypyrazolol[3,4-d]pyrimidine > B. W. 56-158 > BW 56-158 > BW 56158 > Zyloprim > Gotax > Urbol > Geapur > Urosin > Apurol > Urolit > Anzief > Foligan > Milurit > Allopur > Uriprim > Progout > Zyloric > Ailural > Embarin > Xanturat > Uricemil > Bleminol > Bloxanth > Atisuril > Alositol > Ketobun-A > Epidropal > Anoprolin > Allopurinol(I) > WLN: T56 BMN GN INJ FQ > 1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one > 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro- > 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro- $$$$ 3053 CML DOM 11141710222D 90 96 0 0 0 0 0 0 0 0999 V2000 -13.3972 -19.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6471 -18.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5829 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0248 -7.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7441 -8.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1148 -12.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6472 -21.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1472 -23.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1471 -18.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -22.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3972 -19.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6472 -23.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1472 -21.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1472 -21.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8972 -22.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2162 -16.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0772 -9.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0671 -15.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9976 -11.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1843 -16.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8544 -14.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2262 -10.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3276 -13.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4071 -11.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7748 -16.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8485 -10.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3334 -17.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3971 -17.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 -19.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.9658 -11.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.4448 -14.6959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6676 -9.8131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -25.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.0034 -15.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.6358 -9.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1785 -12.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5562 -12.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5143 -18.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 -17.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3972 -22.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6257 -15.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8972 -25.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3972 -22.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9557 -17.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0730 -18.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7430 -16.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2958 -13.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1090 -9.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4390 -11.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5562 -12.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 -22.4572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6576 -15.7838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 -16.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 -14.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -17.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -12.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6472 -21.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 -17.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -14.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 -18.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -17.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -13.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -12.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -13.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -18.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -15.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 -14.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -18.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 -12.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -19.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -13.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -13.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -15.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -10.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -12.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -19.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -14.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -14.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6471 -18.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -15.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -17.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -12.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -10.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -14.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 -18.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -19.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -14.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7371 -13.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -17.2611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 -19.8592 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 6 0 0 0 59 64 1 6 0 0 0 59 73 1 0 0 0 0 60 65 1 0 0 0 0 60 90 1 1 0 0 0 61 66 1 0 0 0 0 61 68 1 1 0 0 0 61 89 1 0 0 0 0 62 67 1 0 0 0 0 62 69 1 6 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 > June 2016 > NCI/DIS 2D > 50-76-0 > 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 $$$$ 3088 CML DOM 11141710222D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -3.5221 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -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 2.9731 -6.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 Cl 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 -8.7182 -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 -11.3163 -8.8996 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 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 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 > 3088 > June 2016 > NCI/DIS 2D > 305-03-3 > C14H19Cl2NO2 > 304 > Chlorambucil > Leukeran > Ambochlorin > Phenylbutyric acid nitrogen mustard > 4-[Bis(2-chloroethyl)amino]phenylbutyric acid > p-(N,N-Di-2-chloroethyl)aminophenyl butyric acid > CB 1348 > Elcoril > Ecloril > Cb l348 > NSC 3088 > Leukoran > Leukersan > NCI-C03485 > Amboclorin > Chlorbutin > Linfolizin > Linfolysin > Chlorbutine > Chlorobutin > CHLORAMBUCIL > Chlorobutine > Chloroambucil > Chloraminophen > Chloraminophene > 4-[Bis(2-chloroethyl)amino]benzenebutanoic acid > 4-[p-[Bis(2-chloroethyl)amino]phenyl]butyric acid > Butyric acid, 4-(p-bis(2-chloroethyl)aminophenyl)- > 4[p-Bis(.beta.-chloroethyl)aminophenyl]butyric acid > .gamma.-[p-Di(2-chloroethyl)aminophenyl]butyric acid > 4-[p-Bis(.beta.-chloroethyl)aminophenyl]butyric acid > Butyric acid, 4-(p-[bis(2-chloroethyl)amino]phenyl)- > p-N,N-Di-(.beta.-chloroethyl)aminophenyl butyric acid > .gamma.-(p-bis(2-chloroethyl)aminophenyl)butyric acid > .gamma.-[p-bis(2-chloroethyl)aminophenyl]butyric acid > N,N-Di-2-chloroethyl-.gamma.-p-aminophenylbutyric acid > WLN: QV3R DN2G2G > Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]- > Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]- $$$$ 6396 CML DOM 11141710222D 11 13 0 0 0 0 0 0 0 0999 V2000 -5.4265 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 -2.7990 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 -4.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 -3.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 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 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 6396 > June 2016 > NCI/DIS 2D > 52-24-4 > C6H12N3PS > 189 > Thiotepa > Thioplex > Triethylene thiophosphoramide > Thiophosphamide > TSPA > Triethylenethiophosphoramide > Tris(ethylenimino)thiophosphate > Thiotriethylenephosphoramide > Thio-tepa > Triaziridinylphosphine sulfide > Triethylenethiophosphorotriamide > Tri(ethyleneimino)thiophosphoramide > Tris(1-aziridinyl)phosphine sulfide > N,N',N''-Triethylenethiophosphamide > N,N',N''-Triethylenethiophosphoramide > Phosphorothioic acid triethylenetriamide > Thiophosphoramide, N,N',N'' -triethylene- > 1,1',1''-Phosphinothioylidynetrisaziridine > N,N',N''-Triethylenephosphorothioic triamide > N,N',N''-Tri-1,2-ethanediylthiophosphoramide > Phosphorothioic triamide, N,N',N''-triethylene > Thiophosphoramide, N,N',N''-tri-1,2-ethanediyl- > N,N',N''-Tri-1,2-ethanediylphosphorothioic triamide > Phosphorothioic triamide, N,N',N''-tri-1,2-ethanediyl- > TESPA > Tespa > STEPA > Thio-Tep > TIO TEF > Tio-tef > SK 6882 > Tifosyl > Thiotef > Tespamin > Girostan > Oncotepa > Tiofozil > Tiofosyl > Tespamine > Thiofozil > CBC 806495 > NCI-C01649 > Oncotiotepa > Thio-tepa S > Tiofosfamid > Oncothio-tepa > WLN: T3NTJ APS&- AT3NTJ&- AT3NTJ > NSC 6396 > Thio-Tepa > Aziridine, 1,1',1''-phosphinothioylidynetris- > Phosphine sulfide, tris(1-aziridinyl)- $$$$ 8806 CML DOM 11141710222D 20 19 0 0 0 0 0 0 0 0999 V2000 -5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -5.5245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -7.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -9.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 8806 > June 2016 > NCI/DIS 2D > 3223-07-2 > C13H18Cl2N2O2.ClH > 342 > Melphalan > Alkeran > Phenylalanine mustard hydrochloride > Melphalan hydrochloride > L-PAM > Alanine Nitrogen Mustard > L-Phenylalanine Mustard hydrochloride > L-Sarcolysine hydrochloride > L-Alanine, 3-(p-[bis(2-chloroethyl)amino]phenyl)-, hydrochloride > CB 3025 > SK 15673 > Melfalan > MELPHALAN > WLN: QVYZ1R DN2G2G &GH > L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-, monohydrochloride > Alanine, 3-[p-[bis(2-chloroethyl)amino]phenyl]-, monohydrochloride, L- $$$$ 9706 CML DOM 11141710222D 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 > June 2016 > NCI/DIS 2D > 51-18-3 > 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)- $$$$ 13875 CML DOM 11141710222D 15 15 0 0 0 0 0 0 0 0999 V2000 7.5104 -0.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 1.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 -0.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 1.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 3.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -2.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 -3.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 -3.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4075 1.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7065 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4075 3.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 13875 > June 2016 > NCI/DIS 2D > 645-05-6 > C9H18N6 > 210 > Altretamine > Hexalen > Hemel > Hexamethylmelamine > 2,4,6-Tris(dimethylamino)-s-triazine > s-Triazine, 2,4,6-tris(dimethylamino)- > 2,4,6-Tris(dimethylamino)-1,3,5-triazine > Hexastat > ENT 50852 > NSC 13875 > HXM > HTM > HMM > NC 195 > NCI-C50259 > HEXAMETHYLMELAMINE > WLN: T6N CN ENJ BN1&1 DN1&1 FN1&1 > 1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexamethyl- > Melamine, hexamethyl- $$$$ 18509 CML DOM 11141710222D 10 8 0 0 0 0 0 0 0 0999 V2000 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 18509 > June 2016 > NCI/DIS 2D > 5451-09-2 > C5H9NO3.ClH > 168 > Aminolevulinic acid hydrochloride > Levulan > Aminolevulinic acid > 5-Aminolevulinate hydrochloride > .delta.-Aminolevulinic acid hydrochloride > Pentanoic acid, 5-amino-4-oxo-, hydrochloride > Levulinic acid, 5-amino-, hydrochloride $$$$ 19893 CML DOM 11141710222D 9 9 0 0 0 0 0 0 0 0999 V2000 -4.8211 -5.1495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 19893 > June 2016 > NCI/DIS 2D > 51-21-8 > C4H3FN2O2 > 130 > Fluorouracil > Efudex > 5-FU > 5-Fluorouracil > Adrucil > 5-Fluoro-2,4-pyrimidinedione > 5-Fluoropyrimidine-2,4-dione > 5-Fluoro-2,4(1H,3H)-pyrimidinedione > Uracil, 5-fluoro- > Effluderm (free base) > FU > Fluoroblastin > 5-Ftouracyl > Fluoroplex > Timazin > Fluracil > Carzonal > Kecimeton > Ro 2-9757 > FLUOROURACIL > Ulup > 5-Fu > Fluri > Arumel > Fluril > Efudix > U-8953 > NSC-19893 > NSC 19893 > WLN: T6MVMVJ EF > 2,4(1H,3H)-Pyrimidinedione, 5-fluoro- > Uracil, 5-fluoro- > Uracil, 5-fluoro- $$$$ 24559 CML DOM 11141710222D 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 15.3139 -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 21.6525 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1297 0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0939 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1394 2.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5808 3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5711 1.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6427 -0.5068 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 9.0493 1.6414 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 1.6841 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 -5.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8401 -3.9657 0.0000 C 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 22.5478 -5.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6968 -6.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4364 -7.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0268 -8.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8778 -7.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8465 -5.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1069 -3.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5165 -3.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6655 -4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4051 -5.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9955 -6.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 1.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 -1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 -0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7116 5.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 6.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 7.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2326 8.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3817 7.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1212 5.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 3.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 6.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 8.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -1.3586 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 22.3785 -6.3412 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 25.1064 -5.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7770 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2560 -4.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 9.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4682 -7.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5854 -8.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0751 -3.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5541 -6.4943 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 6 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 > June 2016 > NCI/DIS 2D > 18378-89-7 > 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 $$$$ 25154 CML DOM 11141710222D 16 16 0 0 0 0 0 0 0 0999 V2000 2.8726 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 7.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 9.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 7.0245 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 25154 > June 2016 > NCI/DIS 2D > 54-91-1 > C10H16Br2N2O2 > 356 > Pipobroman > Amedel > Vercyte > 1,4-Bis(3-bromopropionyl)piperazine > N,N'-Bis(3-bromopropionyl)piperazine > A 1803 > A-8103 > NSC-25154 > WLN: T6N DNTJ AV2E DV2E > Piperazine, 1,4-bis(3-bromo-1-oxopropyl)- > Piperazine, 1,4-bis(3-bromopropionyl)- $$$$ 26271 CML DOM 11141710222D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7941 5.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 3.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 6.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 7.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 8.8047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 4.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 4.8842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 3.8911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 2.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 2.5790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 26271 > June 2016 > NCI/DIS 2D > 50-18-0 > C7H15Cl2N2O2P > 261 > Cyclophosphamide > Cytoxan > Neosar > Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester > Mitoxan > Enduxan > Endoxan > Genoxal > Procytox > (-)-Cyclophosphamide > Endoxanal > Cyclostin > Cytophosphan > Endoxan-Asta > Cyclophosphan > Cyclophosphane > Cyclophosphamid > Cyclophosphamidum > 2-[Bis(2-chloroethyl)amino]-2H-1,3,2-oxazaphosphorine 2-oxide > 2-(Bis(2-chloroethyl)amino)-2H-1,3,2-oxazaphosphorine 2-oxide > N,N-Di(2-chloroethyl)-N,O-propylene-phosphoric acid ester diamide > N,N-Bis(2-chloroethyl)-N',O-propylenephosphoric acid ester diamide > N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine-2-oxide > 2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide > N,N-Bis(.beta.-chloroethyl)-N',O-trimethylenephosphoric acid ester diamide > Asta B 518 > N,N-Bis(.beta.-chloroethyl)-N',O-propylenephosphoric acid ester amide monohydrate > NCI-C04900 > Phosphorodiamidic acid, N,N-bis(2-chloroethyl)-N'-(3-hydroxypropyl)-, intramol. ester > [Bis(chloro-2-ethyl)amino]-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 hydrate > (Bis(chloro-2-ethyl)amino)-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 hydrate > 2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide, monohydrate > CP > CY > CPA > CTX > ASTA > B 518 > Clafen > CB-4564 > CB 4564 > SK 20501 > Endoxana > Sendoxan > Senduxan > Endoxane > Hexadrin > Semdoxan > Claphene > Endoxan R > NSC 26271 > WLN: T6MPOTJ BO BN2G2G > 2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide > 2H-1,3,2-Oxazaphosphorine, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide > Zyklophosphamid > N,N-Bis-(.beta.-chloraethyl)-N',O-propylen-phosphorsaeure-ester-diamid $$$$ 26980 CML DOM 11141710222D 26 29 0 0 0 0 0 0 0 0999 V2000 0.0214 10.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 7.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 10.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 10.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 8.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 9.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 10.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 9.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 11.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 11.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 12.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 6.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 6.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 5.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 4.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6534 10.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 7.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8743 7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 12.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9644 8.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 7.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 10.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 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 25 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 1 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 1 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 20 21 1 0 0 0 0 M END > 26980 > June 2016 > NCI/DIS 2D > 50-07-7 > C15H18N4O5 > 334 > Mitomycin > Mitomycin C > Mutamycin > 7-Amino-9.alpha.-methoxymitosane > Ametycine > Mitomycinum > MMC > Mit-C > Mito-C > Ametycin > Mitocin-C > Mytomycin > NCI-C04706 > MITOMYCIN > WLN: T D3 B556 BN EM JV MVTTT&J GO1 H1OVZ KZ L1 > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b- hexahydro-8a-methoxy-5-methyl-, [1aR-(1a.alpha.,8.beta.,8a.alpha.,8b.alpha.)]- > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a- methoxy-5-methyl-, carbamate (ester) > Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a- methoxy-5-methyl-, carbamate (ester) $$$$ 27640 CML DOM 11141710222D 17 18 0 0 0 0 0 0 0 0999 V2000 -5.9462 10.1421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 4.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 7.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 7.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 10.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 7.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 5.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 4.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 9.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 27640 > June 2016 > NCI/DIS 2D > 50-91-9 > C9H11FN2O5 > 246 > Floxuridine > FUDR > 5-FUDR > FdUrd > 5-Fluorodeoxyuridine > 5-Fluoro-2'-deoxyuridine > Fluorodeoxyuridine > Deoxyfluorouridine > 2'-Deoxy-5-fluorouridine > Fluoruridine deoxyribose > 5-Fluorouracil deoxyriboside > Uridine, 2'-deoxy-5'-fluoro- > 5-Fluorouracil 2'-deoxyriboside > 1.beta.-D-2'-Deoxyribofuranosyl-5-flurouracil > Floxuridin > Ro 5-0360 > FDUR > NSC-27640 > NSC 27640 > WLN: T6NVMVJ EF A- ET5OTJ B1Q CQ > Uridine, 2'-deoxy-5-fluoro- > Uridine, 2'-deoxy-5-fluoro- $$$$ 32065 CML DOM 11141710222D 5 4 0 0 0 0 0 0 0 0999 V2000 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 3 4 1 0 0 0 0 M END > 32065 > June 2016 > NCI/DIS 2D > 127-07-1 > CH4N2O2 > 76 > Hydroxyurea > Hydroxycarbamide > Hydrea > Hydroxylamine, N-carbamoyl- > Hydroxylamine, N-(aminocarbonyl)- > N-Carbamoylhydroxylamine > N-Hydroxyurea > Hydroxyurea(d4) > Carbamoyl oxime > Hydroxyurea (D4) > Hydroxycarbamine > Carbamyl hydroxamate > Carbamohydroximic acid > Carbamohydroxamic acid > Carbamohydroxyamic acid > Onco-carbide > Biosupressin > HU > Hydura > Hidrix > Litalir > SQ 1089 > Litaler > Hydreia > Oxyurea > Hydurea > SK 22591 > NCI-C04831 > NSC 32065 > HYDROXYUREA > Hydroxyurea > Hydroxylurea > WLN: ZVMQ > Urea, hydroxy- > Urea, hydroxy- $$$$ 34462 CML DOM 11141710222D 15 15 0 0 0 0 0 0 0 0999 V2000 -3.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.9462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 M END > 34462 > June 2016 > NCI/DIS 2D > 66-75-1 > C8H11Cl2N3O2 > 252 > Uracil mustard > Uramustine > Uracil nitrogen mustard > Aminouracil mustard > 5-[Di(2-chloroethyl)amino]uracil > Nordopan > 5-[Bis(2-chloroethyl)amino]uracil > Uramustin > 5-[Di(.beta.-chloroethyl)amino]uracil > 2,6-Dihydroxy-5-bis[2-chloroethyl]aminopyrimidine > 5-[Bis(2-chlorethyl)amino]-2,4(1H,3H)pyrimidinedione > U 8344 > U-8344 > CB-4835 > SK-19849 > ENT 50439 > Uracillost > Uracilmostaza > Demethyldopan > Desmethyldopan > Chlorethaminacil > NSC-34462 > NCI-C04820 > URACIL NITROGEN MUSTARD > WLN: T6MVMVJ EN2G2G > 2,4(1H,3H)-Pyrimidinedione, 5-[bis(2-chloroethyl)amino]- > Uracil, 5-[bis(2-chloroethyl)amino]- $$$$ 38721 CML DOM 11141710222D 18 19 0 0 0 0 0 0 0 0999 V2000 4.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 38721 > June 2016 > NCI/DIS 2D > 53-19-0 > C14H10Cl4 > 320 > Mitotane > Lysodren > o,p'-DDD > 2,4'-Dichlorodiphenyldichloroethane > o,p'-Dichlorodiphenyldichloroethane > Chloditan > Mitotan > o,p'-TDE > 2,4'-DDD > (o,p)-DDD > 1,1-Dichloro-2,2-bis(2,4'-dichlorophenyl)ethane > 2-(o-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane > 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane > 2,2-Bis(2-chlorophenyl-4-chlorophenyl)-1,1-dichloroethane > Ethane, 2-(o-chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloro- > CB 313 > Chlodithan > Khlodithan > Chlodithane > NSC-38721 > NCI-C04933 > WLN: GYGYR BG&R DG > Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]- > Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)- $$$$ 45388 CML DOM 11141710222D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.5153 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -2.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 -0.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 -3.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -4.9328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 -0.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 -1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4832 -0.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5979 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7951 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 45388 > June 2016 > NCI/DIS 2D > 4342-03-4 > C6H10N6O > 182 > Dacarbazine > DTIC-Dome > DTIC > Imidazole carboxamide > 4-(Dimethyltriazeno)imidazole-5-carboxamide > Di-me-triazenoimidazolecarboxamide > Dimethyltriazenoimidazolecarboxamide > (Dimethyltriazeno)imidazolecarboxamide > 5-(Dimethyltriazeno)imidazole-4-carboxamide > 5-(Dimethyltriazeno)imidazole-4-carboximide > 5-(3,3-Dimethyltriazeno)imidazole-4-carboxamide > 5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide > 4-(3,3-Dimethyl-1-triazeno)imidazole-5-carboxamide > Carboxamide, 5-(3,3-dimethyl-1-triazeno)imidazole-4- > 4(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide > 4-(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide > 4-(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or 4)-carboxamide > Imidazole-4(or 5)-carboxamide, 5(or 4)-(3,3-dimethyl-1-triazeno)- > DIC > ICDT > DTIE > ICDMT > Deticene > DACARBAZINE > NSC 45388 > NCI-C04717 > WLN: T5M CNJ DVZ ENUNN1&1 > 1H-Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)- > Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)- $$$$ 45923 CML DOM 11141710222D 16 18 0 0 0 0 0 0 0 0999 V2000 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 3.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 14 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 M END > 45923 > June 2016 > NCI/DIS 2D > 298-81-7 > C12H8O4 > 216 > Methoxsalen > 8-MOP > Methoxa-Dome > 8-Methoxypsoralen > Oxsoralen > 8-Methoxy-2',3',6,7-furocoumarin > 8-Methoxypsoralene > Puvalen > Ammodin > Oxoralen > Ammoidin > Meloxine > Meladoxen > Meladinine > Methoxalen > Xanthotoxin > Oxypsoralen > Xanthotoxine > 8-Methoxy-4',5',6,7-furocoumarin > New-Meladinin > 8-Methoxy(furano-3'.2':6.7-coumarin) > 8-Methoxy-[furano-3'.2':6.7-coumarin] > 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone > 8-MP > NCI-C55903 > WLN: T C566 DO LVOJ BO1 > XANTHOTOXIN > 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy- > 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy- > Meladinin $$$$ 49842 CML DOM 11141710222D 67 74 0 0 0 0 0 0 0 0999 V2000 11.8434 2.3419 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 -3.1672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1439 6.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5581 -4.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 1.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 7.2173 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 6.5644 5.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 4.0199 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 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3879 2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6211 6.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3253 5.2802 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 11.6741 4.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1871 6.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6643 6.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 3.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6285 5.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1155 3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3130 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3129 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -0.4536 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 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7149 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3129 -2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7149 -2.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2883 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6781 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1864 0.7870 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 -3.4536 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 4.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 -0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8247 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0497 -4.6027 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 4.1697 7.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 7.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 -3.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9795 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2785 -2.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9795 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6120 -1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9110 -1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4503 6.7814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9503 6.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4503 8.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9503 6.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4503 5.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6469 2.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 2.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9781 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4553 -4.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0431 -7.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5659 -7.4321 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 > June 2016 > NCI/DIS 2D > 143-67-9 > 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) $$$$ 63878 CML DOM 11141710222D 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 0.1459 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 > June 2016 > NCI/DIS 2D > 69-74-9 > 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 $$$$ 66847 CML DOM 11141710222D 19 21 0 0 0 0 0 0 0 0999 V2000 -11.6563 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -6.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -5.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6892 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 10 8 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 M END > 66847 > June 2016 > NCI/DIS 2D > 50-35-1 > C13H10N2O4 > 258 > Thalidomide > Kevadon > Thalomid > N-Phthaloylglutamimide > N-Phthalylglutamic acid imide > Neo > K-17 > E-217 > Sedin > Nibrol > Glupan > Isomin > Valgis > Thalin > Pangul > Slipro > Asmaval > Sleepan > Lulamin > Calmore > Telagan > Grippex > Noxodyn > Talimol > Kedavon > Imidene > Sedoval > Yodomin > Neufatin > Asidon 3 > Asmadion > Bonbrain > Bonbrrin > Calmorex > Distaval > Distaxal > Distoval > Glutanon > Hippuzon > Neosedyn > Neosydyn > Neurodyn > Nevrodyn > Quetimid > Sedimide > Softenil > Softenon > Talargan > Talismol > Tensival > Ulcerfen > Valgraine > Algosediv > Pro-ban M > Profarmil > Contergan > Sandormin > Ectiluran > Imida-Lab > Telargean > Nerosedyn > Polygripan > Neurosedin > Neurosedym > Noctosediv > Pantosediv > Poly-Giron > Quietoplex > Thalinette > Sedisperil > Shinnibrol > Gastrinide > Enterosediv > Thalidomide > Shin-naito S > Psycholiquid > Predni-Sediv > Psychotablets > Imidan (peyta) > Corronarobetin > Theophilcholine > Sedalis sedi-lab > 3-Phthalimidoglutarimide > Thalidomide (soluble form) > Glutarimide, 2-phthalimido- > .alpha.-N-Phthalylglutaramide > .alpha.-Phthalimidoglutarimide > 2,6-Dioxo-3-phthalimidopiperidine > .alpha.-(N-Phthalimido)glutarimide > N-(2,6-Dioxo-3-piperidyl)phthalimide > WLN: T56 BVNVJ C- DT6VMVTJ > 1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)- > Phthalimide, N-(2,6-dioxo-3-piperidyl)- > K 17 > N-Phthalyl-glutaminsaeure-imid $$$$ 67574 CML DOM 11141710222D 67 74 0 0 0 0 0 0 0 0999 V2000 9.9956 -10.7301 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 -6.0525 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 -6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 -5.4057 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 3.9181 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -1.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 -3.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -1.7664 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 1.0527 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 -7.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4221 -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 11.4221 -10.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9955 -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 -4.0906 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 -6.6791 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 17.6868 -9.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6868 -8.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9858 -10.3997 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 18.4109 -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 13.1723 -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 9.4925 -2.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9479 -2.0520 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 > June 2016 > NCI/DIS 2D > 2068-78-2 > 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) $$$$ 71423 CML DOM 11141710222D 31 34 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 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 9.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 -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 25 1 1 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 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 22 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 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 23 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 71423 > June 2016 > NCI/DIS 2D > 595-33-5 > C24H32O4 > 385 > Megestrol acetate > Megestrol > Megace > Progesterone, 6-dehydro-17-hydroxy-6-methyl-, acetate > 17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione > Megestryl acetate > 6-Methyl-6-dehydro-17.alpha.-acetylprogesterone > 6-Methyl-6-dehydro-17.alpha.-acetoxyprogesterone > 17.alpha.-Acetoxy-6-dehydro-6-methylprogesterone > 6-Dehydro-6-methyl-17.alpha.-acetoxyprogesterone > 17.alpha.-Acetoxy-6-methyl-4,6-pregnadiene-3,20-dione > 17.alpha.-Acetoxy-6-methylpregna-4,6-diene-3,20-dione > 17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate > 6-Methyl-17.alpha.-hydroxy-.delta.(sup 6)-progesterone acetate > Niagestin > Magestin > SC-10363 > BDH 1298 > Ovaban > Ovarid > Volidan > Megeron > S4 > Nia > 5071 > DMAP > SC 10363 > WLN: L E5 B666 OV KU MUTJ A1 E1 FV1 FOV1 L1 > Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-methyl- > Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-, acetate $$$$ 75520 CML DOM 11141710222D 20 21 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -7.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -10.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -10.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 75520 > June 2016 > NCI/DIS 2D > 70-00-8 > C10H11F3N2O5 > 296 > Trifluridine > F3T > TFDU > F3TDR > F3DThd > Viroptic > TRIFLURIDINE > Trifluorothymidine > Trifluoromethyldeoxyuridine > 5-(Trifluoromethyl)deoxyuridine > 5-Trifluoromethyl-2-deoxyuridine > 2'-Deoxy-5-trifluoromethyluridine > 5-(Trifluoromethyl)-2'-deoxyuridine > 2'-Deoxy-5-(trifluoromethyl)uridine > Uridine, 2'-deoxy-5-(trifluoromethyl)- > 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-.beta.-D-ribofuranosyl)-5-(trifluoromethyl)- > Thymidine, .alpha.,.alpha.,.alpha.-trifluoro- > Thymidine, .alpha.,.alpha.,.alpha.-trifluoro- $$$$ 77213 CML DOM 11141710222D 17 16 0 0 0 0 0 0 0 0999 V2000 -5.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -2.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -6.1471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 77213 > June 2016 > NCI/DIS 2D > 366-70-1 > C12H19N3O.ClH > 258 > Procarbazine hydrochloride > Procarbazine > Matulane > PCB hydrochloride > Ibenzmethyzine hydrochloride > p-(N'-methylhydrazinomethyl)-N-isopropylbenzamide hydrochloride > MBH > Natulan > Nathulane > Natunalar > MIH hydrochloride > NCI-C01810 > Ro 4 6467/1 > WLN: 1Y1&MVR D1MM1 &GH > Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino) methyl]-, monohydrochloride > p-Toluamide, N-isopropyl-.alpha.-(2-methylhydrazino)-, monohydrochloride > Procarbazin $$$$ 79037 CML DOM 11141710222D 15 15 0 0 0 0 0 0 0 0999 V2000 -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M END > 79037 > June 2016 > NCI/DIS 2D > 13010-47-4 > C9H16ClN3O2 > 234 > Lomustine > CeeNU > CCNU > N-(2-Chloroethyl)-N'-cyclohexyl-N-nitrosourea > Belustine > 1-(2-Chloroethyl)-3-cyclohexylnitrosourea > 1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea > 1-Nitrosourea, 1-(2-chloroethyl)-3-cyclohexyl- > Urea, 1-(2-chloroethyl)-3-cyclohexyl)-1-nitroso- > SRI 2200 > ICIG 1109 > Chloroethylcyclohexylnitrosourea > CiNu > CCNU > Cecenu > LOMUSTINE > NSC 79037 > NCI-C04740 > WLN: L6TJ AMVNNO&2G > Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso- > Urea, 1-(2-chloroethyl)-3-cyclohexyl-1-nitroso- $$$$ 82151 CML DOM 11141710222D 39 42 0 0 0 0 0 0 0 0999 V2000 -11.1423 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -10.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -10.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -8.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -1.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -3.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -11.5586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 19 4 1 6 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 7 38 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 20 31 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 82151 > June 2016 > NCI/DIS 2D > 23541-50-6 > C27H29NO10.ClH > 564 > Daunorubicin hydrochloride > Daunorubicin > Daunomycin > Daunomycin hydrochloride > Daunoblastin > Antibiotics from Streptomyces coeruleorubidus > Rubidomycin hydrochloride > (1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenedione, hydrochloride, (8S-cis)- > L-lyxo-Hexopyranoside, 3.beta.-acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1a-naththacenyl 3-amino-2,3,6-trideoxy-, .alpha.-, hydrochloride > 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, hydrochloride > Ondena > Cerubidine > NDC 0082-4155 > DAUNOMYCIN > CERUBIDINE > RUBIDOMYCIN > RUBOMYCIN C > DAUNORUBICIN HCL > RP 13057 hydrochloride > DAUNORUBICIN HYDROCHLORIDE > DAUNORUBICIN HYDROCHLORIDE > Daunomycin > 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S-cis)- > Daunomycin, hydrochloride $$$$ 85998 CML DOM 11141710222D 18 17 0 0 0 0 0 0 0 0999 V2000 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 2.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 7.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 8.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 6 0 0 0 3 4 1 0 0 0 0 3 10 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 1 0 0 0 5 13 1 1 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 M END > 85998 > June 2016 > NCI/DIS 2D > 18883-66-4 > C8H15N3O7 > 265 > Streptozocin > Zanosar > STZ > Streptozoticin > 2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose > D-Glucose, 2-deoxy-2-(3-methyl-3-nitrosoureido)- > D-Glucopyranose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- > 2-Deoxy-2-(3-methyl-3-nitrosoureido)-.alpha.(and.beta.)-D-glucopyranose > U-9889 > U 9889 > NSC 85998 > STREPTOZOCIN > STREPTOZOTOCIN, PURE > D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- > Glucopyranose, 2-deoxy-2-(3-methyl-3-nitrosoureido)-, D- > Streptozotocin $$$$ 92859 CML DOM 11141710222D 10 12 0 0 0 0 0 0 0 0999 V2000 2.8653 2.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 3.2769 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 2.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 1.6395 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 3.2572 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 4.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 4.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 3.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 4.9317 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > 92859 > June 2016 > NCI/DIS 2D > 1327-53-3 > As2O3 > 198 > Arsenic trioxide > Trisenox > Arsenic oxide, As2O3 > Arsenic oxide (As2O3) $$$$ 102816 CML DOM 11141710222D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4782 -2.0076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8250 -3.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 -3.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 -4.4617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -6.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5938 -4.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 -5.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0204 -4.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3846 -7.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -7.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 -2.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4561 -4.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5501 -5.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 102816 > June 2016 > NCI/DIS 2D > 320-67-2 > C8H12N4O5 > 244 > Azacitidine > Mylosar > Vidaza > Ladakamycin > 5-Azacytidine > Anitibiotic U 18496 > 5-AC > 5 AZC > 5-AZCR > Azacytidine, 5- > NCI-C01569 > AZACITIDINE > WLN: T6NVN ENJ DZ A- BT5OTJ CQ DQ E1Q > 1,3,5-Triazin-2(1H)-one, 4-amino-1-.beta.-D-ribofuranosyl- > s-Triazin-2(1H)-one, 4-amino-1-.beta.-D-ribofuranosyl- $$$$ 105014 CML DOM 11141710222D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.0491 7.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 6.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 7.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 6.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 4.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 9.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 10.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 11.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 10.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 9.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 8.7136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 11.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 10.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 9.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 3.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 8.7136 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 13.2136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 3.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 105014 > June 2016 > NCI/DIS 2D > 4291-63-8 > C10H12ClN5O3 > 286 > Cladribine > Leustatin > Leustat > Adenosine, 2-chloro-2'-deoxy- > Cladibina > RWJ-26251 $$$$ 109724 CML DOM 11141710222D 14 14 0 0 0 0 0 0 0 0999 V2000 2.9578 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -0.1749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 1.3248 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 2.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -0.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 -3.2198 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2175 -2.0841 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 2.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 1.0387 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 13 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > 109724 > June 2016 > NCI/DIS 2D > 3778-73-2 > C7H15Cl2N2O2P > 261 > Ifosfamide > Mitoxana > Ifex > Isoendoxan > Asta Z 4942 > Iphosphamid > Holoxan 1000 > Iphosphamide > Isofosfamide > I-Phosphamide > Isophosphamide > 2,3-N,N(sup 1)-Bis(2-chloroethyl)diamido-1,3,2-oxazaphosphoridinoxyd > 2,3-N,N(sup 1)-Bis(2-chloroethyl)diamido-1,3,2-oxazaphosphoridinoxy- > N-(2-Chloroethyl)-N'-(2-chloroethyl)-N',O-propylenephosphoric acid diamide > N-(2-Chloroethyl)-N'-(2-chloroethyl)-N',O-propylene phosphoric acid ester diamide > 3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]perhydro-2H-1,3,2-oxazaphosphorineoxide > 3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]perhydro-2H-1,3,2-oxazaphosphorine oxide > 1,3,2-Oxazaphosphorine, 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-, 2-oxide > 3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide > Cyfos > Z4942 > Z 4942 > A 4942 > Naxamide > MJF 9325 > IFO > Ifosfamid > NSC 109724 > NCI-C01638 > NSC-109724 > WLN: T6NPOTJ AM2G BO B2G > IFOSFAMIDE > 2H-1,3,2-Oxazaphosphorin-2-amine, N,3-bis(2-chloroethyl)tetrahydro-, 2-oxide > 2H-1,3,2-Oxazaphosphorine, 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-, 2-oxide $$$$ 119875 CML DOM 11141710222D 5 4 0 0 0 0 0 0 0 0999 V2000 -1.0308 1.0897 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -1.0308 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -1.0897 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.0897 1.0308 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M CHG 3 3 -1 4 -1 5 2 M END > 119875 > June 2016 > NCI/DIS 2D > 15663-27-1 > Cl2H6N2Pt > 300 > Cisplatin > Plantinol AQ > Cis-DDP > CDDP > cis-Diaminedichloroplatinum > Platinol > cis Pt II > Platiblastin > DDP > CACP > DDPt > CPDD > CISPLATIN > CISPLATIN > NCI-C55776 > WLN: Z&2 PT-G2 > Platinum, diamminedichloro-, (SP-4-2)- > Platinum, diamminedichloro-, cis- $$$$ 122758 CML DOM 11141710222D 22 22 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 -11.1423 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -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 -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 -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 -16.0036 -1.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0752 -1.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 122758 > June 2016 > NCI/DIS 2D > 302-79-4 > C20H28O2 > 300 > Tretinoin > Vesanoid > ATRA > all trans-Retinoic acid > Retinoic acid > Vitamin A acid > Retin-A > Tretinoin, all-trans- > all-trans-Retinoic acid > all-trans-Vitamin A acid > Vitamin A acid, all-trans- > Vitamin A1 acid, all-trans- > 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid > 2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)- > 2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)- > Airol > Eudyna > Aberel > Aknoten > Aknefug > Dermairol > trans-Retinoic acid > .beta.-Retinoic acid > Alltrans-retinoic acid > RETINOIC ACID > WLN: L6UTJ A1 B1U1Y1&U2U1Y1&U1VQ C1 C1 > WLN: L6UTJ A1 B1U1Y1 & U2U1Y1 & U1VQ C1 C1 > Retinoic acid > Retinoic acid, all-trans- $$$$ 122819 CML DOM 11141710222D 49 56 0 0 0 0 0 0 0 0999 V2000 -7.6364 -0.1710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8402 11.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4137 13.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 1.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 3.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 5.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 6.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 10.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 6.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 9.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 7.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 14.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 14.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 12.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 11.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 13.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 11.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 10.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 10.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 11.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5320 12.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 7.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 9.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4136 10.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7016 7.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8035 9.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8402 12.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 4.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 2.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 4.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7445 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5832 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1363 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 15.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 15.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 4.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8984 4.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 15.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 12.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 11.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 1 41 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 38 1 0 0 0 0 3 49 1 6 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 33 1 0 0 0 0 8 33 1 0 0 0 0 8 37 1 0 0 0 0 30 9 1 6 0 0 0 9 37 1 0 0 0 0 22 10 1 6 0 0 0 26 11 1 1 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 27 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 44 1 0 0 0 0 36 37 1 0 0 0 0 36 45 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 43 1 0 0 0 0 47 48 1 0 0 0 0 M END > 122819 > June 2016 > NCI/DIS 2D > 29767-20-2 > C32H32O13S > 657 > Teniposide > Vumon > Vee M-26 > VM 26 > 4'-Demethylepipodophyllotoxin thenylidene glucoside > 4-Demethylepipodophyllotoxin-.beta.-D-thenylideneglucoside > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]- > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.beta.)]- > PTG > EPT > Vehem > Veham-Sandoz > NSC122819 > TENIPOSIDE > NSC 12819 > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-[5.alpha.,5a.beta.,8a.alpha.,9.beta.(R*)]]- > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-O-(2-thienylmethylene)-.beta.-D-glucopyranosyl]oxy]-, [5R-[5.alpha.,5a.beta.,8a.alpha.,9.beta.(R*)]]- > Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thenylidene-.beta.-D-glucopyranoside) > Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-2-thienylidene-.beta.-D-glucopyranoside) $$$$ 123127 CML DOM 11141710222D 40 43 0 0 0 0 0 0 0 0999 V2000 -11.1423 -7.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -1.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -9.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -7.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -6.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -8.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -8.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -10.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -9.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -7.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -8.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -10.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -7.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -1.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -9.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -7.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -4.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 -1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8947 -12.0796 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 12 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 21 4 1 6 0 0 0 4 25 1 0 0 0 0 9 5 1 0 0 0 0 5 39 2 0 0 0 0 5 6 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 6 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 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 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 19 24 1 0 0 0 0 20 24 2 0 0 0 0 22 33 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 123127 > June 2016 > NCI/DIS 2D > 25316-40-9 > C27H29NO11.ClH > 580 > Doxorubicin hydrochloride > Adriamycin > Rubex > Doxorubicin > ADM hydrochloride > Adriamycin hydrochloride > ADR > DOX HCl > Adriacin > Adriblastin > Adriblastina > FI 106 > FI 6804 > Hydroxydaunorubicin hydrochloride > L-lyxo-Hexopyranoside, 3b-glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1a-naphthacenyl 3-amino-2,3,6-trideoxy-, .alpha.-, hydrochloride > ADRIAMYCIN HCL > ADRIAMYCIN HYDROCHLORIDE > ADRIAMYCIN, HYDROCHLORIDE > 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S-cis)- > Adriamycin, hydrochloride $$$$ 125066 CML DOM 11141710222D 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 -8.8033 24.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 22.4005 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 -2.3081 23.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 23.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 25.4005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 23.9005 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 25.4005 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 20.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 18.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 17.9005 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 23.1505 0.0000 N 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 19.1995 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 19.6014 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 9.2977 26.2821 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 6.4526 28.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 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 4.6682 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 -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 2.8880 20.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 23.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 32.2796 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 -0.6842 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 10.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8005 9.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 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 1.8504 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 -7.5044 16.4005 0.0000 C 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 0.8390 19.9495 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 5.4710 38.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 37.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4705 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 -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 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 16105 1 0 0 0 0 17 18 1 0 0 0 0 17 96 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 23 60 1 0 0 0 0 24 27 2 0 0 0 0 24 61 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 6 0 0 0 28 61 1 0 0 0 0 28 97 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 6 0 0 0 29103 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 1 0 0 0 31 98 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 1 0 0 0 36 62 1 0 0 0 0 37 41 2 0 0 0 0 37 63 1 0 0 0 0 38 40 1 6 0 0 0 38104 1 0 0 0 0 38 99 1 0 0 0 0 42 43 1 0 0 0 0 42 63 1 0 0 0 0 43 45 1 0 0 0 0 44 45 1 0 0 0 0 44 47 1 0 0 0 0 45 46 2 0 0 0 0 46 48 1 0 0 0 0 47 48 2 0 0 0 0 48 50 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 50 51 2 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 2 0 0 0 0 54 64 1 0 0 0 0 56 57 1 0 0 0 0 56 64 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59100 1 0 0 0 0 59101 1 0 0 0 0 65 73 1 0 0 0 0 67 68 2 0 0 0 0 67 70 1 0 0 0 0 68 71 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 72 73 1 0 0 0 0 72 78 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 79 1 0 0 0 0 75 76 1 0 0 0 0 75 88 1 0 0 0 0 76 78 1 0 0 0 0 76 89 1 0 0 0 0 77 78 1 0 0 0 0 77102 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 83 1 0 0 0 0 81 85 1 0 0 0 0 82 85 1 0 0 0 0 82 91 1 0 0 0 0 82 95 1 0 0 0 0 83 92 1 0 0 0 0 83 95 1 0 0 0 0 84 85 1 0 0 0 0 84 90 1 0 0 0 0 86 87 2 0 0 0 0 86 93 1 0 0 0 0 86 94 1 0 0 0 0 94 95 1 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 107110 2 0 0 0 0 M CHG 2 59 1 109 -1 M END > 125066 > June 2016 > NCI/DIS 2D > 11056-06-7 > C55H84N20O21S2.C55H84N17O21S3 > 2841 > Bleomycin sulfate > Bleomycin > Blenoxane > BLM > Bleo > Bleocin $$$$ 125973 CML DOM 11141710222D 63 69 0 0 0 0 0 0 0 0999 V2000 12.6092 8.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1092 4.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1699 5.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1699 7.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1092 8.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6832 9.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4689 5.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7679 5.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7680 7.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4689 8.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6092 6.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5485 7.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2938 6.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0592 4.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2727 4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6092 4.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5180 4.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2189 3.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3657 4.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8841 2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 4.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 5.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 4.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6791 6.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 5.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 7.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 7.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0352 9.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5480 9.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6348 8.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9740 11.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4689 9.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4082 3.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9324 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3813 1.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8717 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7782 1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3476 2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 3.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1029 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9970 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3216 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7522 -2.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8581 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5335 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 9.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 10.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 11.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 12.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 11.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 10.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 5.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 3.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 5.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 7.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 3.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3657 8.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0581 5.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3592 7.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 7.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 1 28 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 6 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 6 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 60 1 1 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 33 1 6 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 9 10 1 0 0 0 0 10 32 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 63 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 6 0 0 0 15 16 1 0 0 0 0 16 39 1 1 0 0 0 17 18 1 0 0 0 0 20 37 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 59 1 6 0 0 0 25 52 1 0 0 0 0 25 58 1 6 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 26 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 38 2 0 0 0 0 37 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 44 45 2 0 0 0 0 46 47 2 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 52 53 2 0 0 0 0 52 57 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 56 57 2 0 0 0 0 M END > 125973 > June 2016 > NCI/DIS 2D > 33069-62-4 > C47H51NO14 > 854 > Paclitaxel > Anzatax > Taxol > Taxol (Registered Trademark) > 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxete,benzenepropanoic acid deriv. > Benzenepropanoic acid, .beta.-(benzoylamino)- .alpha.-hydroxy-, 6,12b-bis(acetyl oxy)-12-(benzoyloxy)- 2a,3,4,4a,5,6,9,10,11,12,12a,12b,- dodecahydro-4,11- dihydroxy-4a,8,13,13-tetramethyl-5-oxo- 7,11-methano- 1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR- [2a.alpha.,4.beta.,4a.beta.,6.beta.,9.alpha.(alpha. R*,.beta.S*),11.alpha.,12.alpha.,12a.alpha.,12b.alpha.]]- > Tax-11-en-9-one, 5.beta.,20-epoxy-1,2.alpha.,4,7.beta., 10.beta.,13.alpha.- hexahydroxy-, 4,10-diacetate 2- benzoate,13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine $$$$ 127716 CML DOM 11141710222D 16 17 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -10.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -7.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -11.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -10.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 M END > 127716 > June 2016 > NCI/DIS 2D > 2353-33-5 > C8H12N4O4 > 228 > Decitabine > Dacogen > 5-Aza-2'-deoxycytidine > 1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)- > s-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-.beta.-D-erythro-pentofuranosyl- $$$$ 138783 CML DOM 11141710222D 24 24 0 0 0 0 0 0 0 0999 V2000 -9.2545 -6.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2545 -7.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9555 -8.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6564 -7.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6564 -6.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9555 -5.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -8.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 -6.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -5.7456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5535 -8.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8526 -7.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5535 -9.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1516 -8.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1516 -9.9591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.8526 -10.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8526 -12.2091 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -6.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 -4.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -4.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -3.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -9.6034 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 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 20 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 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 18 19 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 138783 > June 2016 > NCI/DIS 2D > 3543-75-7 > C16H21Cl2N3O2.ClH > 395 > bendamustine hydrochloride > Ribomustin > Treanda > IMET 3393 > Cytostasan > 2-Benzimidazolinebutryric acid, 1-methyl-5-bis(2-chloroethyl)amino-, hydrochloride > SDX-105 > WLN: T56 BN DNJ B1 C3VQ GN2G2G &GH > 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, monohydrochloride > 2-Benzimidazolebutyric acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, monohydrochloride > .gamma.(1-Methyl-5-bis(.beta.-chloraethyl)aminobenzimidazolyl)buttersaeurehydrochlorid > .gamma.-[1-Methyl-5-bis(.beta.-chloroaethyl)aminobenzimidazoyl]buttersauere hydrochlorid $$$$ 141540 CML DOM 11141710222D 46 52 0 0 0 0 0 0 0 0999 V2000 -9.9708 7.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9708 10.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 3.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0624 3.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6113 6.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 9.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 6.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 11.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 6.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 11.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 9.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 15.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 14.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 14.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 12.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 12.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 12.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 10.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 9.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 9.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 10.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 10.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 9.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 8.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 8.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 8.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 7.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 7.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8525 9.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 7.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 4.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 4.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 15.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 14.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 3.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 5.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 16.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 15.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 14.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 30 1 0 0 0 0 3 32 1 0 0 0 0 3 41 1 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 37 1 0 0 0 0 28 6 1 0 0 0 0 6 37 1 0 0 0 0 19 7 1 6 0 0 0 28 8 1 1 0 0 0 21 9 1 6 0 0 0 25 10 1 1 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 26 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 23 24 2 0 0 0 0 24 27 1 0 0 0 0 25 31 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 2 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 36 43 1 0 0 0 0 39 40 1 0 0 0 0 45 46 1 0 0 0 0 M END > 141540 > June 2016 > NCI/DIS 2D > 33419-42-0 > C29H32O13 > 589 > Etoposide > Toposar > VePesid > VP-16 > Epipodophyllotoxin VP-16213 > DEMETHY-EPIPODOPHYLLOTOXIN,ETHYLIDENE GLUCOSIDE, > 4-Demethylepipodophyllotoxin-.beta.-D-ethylideneglucoside > 4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside > Epipodophyllotoxin, 4'-demethyl-, 9-(4,6-O-ethylidene-.beta.-D-glucopyranoside) > EPE > Vepesid > Vepesid J > VP 16-213 > ETOPOSIDE > NSC141540 > NSC 141540 > Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[(4,6-O-ethylidene-.beta.-D-glucopyranosyl)oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-[5.alpha.,5a.beta.,8a.alpha.,9.beta.(R*)]]- > Epipodophyllotoxin, 4'-demethyl-, 4,6-O-ethylidene-.beta.-D-glucopyranoside $$$$ 169780 CML DOM 11141710222D 20 21 0 0 0 0 0 0 0 0999 V2000 -7.4192 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -6.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -5.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -6.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -8.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -7.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 M END > 169780 > June 2016 > NCI/DIS 2D > 24584-09-6 > C11H16N4O4 > 268 > Dexrazoxane > Zinecard > Totect > ICRF-187 > (+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane > Soluble ICRF (L-isosomer) > (S)-(+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane > ADR 529 > 2,6-Piperazinedione,4,4'-(1-methyl-1,2-ethanediyl)bis-, (S)- > 2,6-Piperazinedione,4,4'-[(1S)-1-methyl-1,2-ethanediyl]bis- > 2,6-Piperazinedione, 4,4'-propylenedi-, (+)- $$$$ 180973 CML DOM 11141710222D 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 -5.3346 -5.2500 0.0000 C 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 -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 -13.8240 -15.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5379 -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 -11.3090 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 -9.0346 -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 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 17 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 39 1 0 0 0 0 7 36 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 35 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 M END > 180973 > June 2016 > NCI/DIS 2D > 54965-24-1 > 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) $$$$ 218321 CML DOM 11141710222D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0082 -4.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -3.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -5.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -5.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 1.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 4.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 5.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 3.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 3.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 6 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 M END > 218321 > June 2016 > NCI/DIS 2D > 53910-25-1 > C11H16N4O4 > 268 > Pentostatin > Nipent > 2'-Deoxycoformycin > 2'-DCF > CI-825 > Covidarabine > Co-Vidarabine > Deaminase inhibitor > Vira A deaminase inhibitor > Co-V > PD-ADI > CL 67310465 > Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8- tetrahydro-, (R)- $$$$ 226080 CML DOM 11141710222D 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 4.4980 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 7.4980 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 > June 2016 > NCI/DIS 2D > 53123-88-9 > 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 $$$$ 241240 CML DOM 11141710222D 17 18 0 0 0 0 0 0 0 0999 V2000 0.4865 -6.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -5.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -4.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -6.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -3.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -4.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -5.8352 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -2.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -4.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 -5.5747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -7.2447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -8.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -7.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -6.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -4.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 11 7 1 0 0 0 0 10 8 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 241240 > June 2016 > NCI/DIS 2D > 41575-94-4 > C6H12N2O4Pt > 371 > Carboplatin > Paraplatin > Paraplat > CBDCA > 1,1-Cyclobutanedicarboxylate diammine platinum(II) > cis-Diammine(1,1-cyclobutanedicarboxylato)platinum(II) > cis-(1,1-Cyclobutanedicarboxylato)diammineplatinum(II) > Platinum(II), (1,1-cyclobutanedicarboxylato)diammine-, cis- > Platinum, diamine(1,1-cyclobutanedicarboxylato(2-)-O,O')-, (SP-4-2)- > Platinum, diammine[1,1-cyclobutanedicarboxylato(2-)-O,O']-, (SP-4-2)- $$$$ 246131 CML DOM 11141710222D 51 55 0 0 0 0 0 0 0 0999 V2000 -15.2061 -11.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2061 -5.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7109 -13.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0100 -11.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2061 -6.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9071 -7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8042 -6.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1033 -7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5052 -7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 -6.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3090 -7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0100 -6.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7109 -7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1033 -8.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5052 -8.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9071 -8.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3090 -8.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7109 -8.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8042 -9.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2061 -9.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 -9.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0100 -9.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7109 -11.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4119 -11.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 -11.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4119 -14.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 -13.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8042 -11.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1032 -11.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -14.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 -11.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 -5.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4119 -12.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2337 -7.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1979 -6.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 -5.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2077 -4.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1621 -4.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 -5.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -12.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -13.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -11.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -13.0407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 -11.1182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -10.2217 0.0000 F 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 -4.8138 -11.1801 0.0000 N 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 16 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 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 34 1 6 0 0 0 13 35 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 51 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 35 36 1 0 0 0 0 35 42 2 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 38 43 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 50 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 44 51 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 M END > 246131 > June 2016 > NCI/DIS 2D > 56124-62-0 > C34H36F3NO13 > 724 > Valrubicin > Valtaxin > Valstar > Trifluoroacetyladriamycin-14-valerate > Adriamycin, trifluoroacetyl-, 14-valerate > AD 32 > Antibiotic AD 32 > N-Trifluoroacetyladriamycin-14-valerate > NSC-246131 > Pentanoic acid, 2-[1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester, (2S-cis)- $$$$ 256439 CML DOM 11141710222D 37 40 0 0 0 0 0 0 0 0999 V2000 -9.1643 -2.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1643 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8653 -3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4634 -0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8653 -0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5663 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8653 -4.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4634 1.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7624 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8653 1.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5663 -5.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7624 2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1644 2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0615 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -4.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0615 1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3605 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3605 2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3605 -2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6595 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3605 3.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6596 1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9586 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9586 2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2576 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2576 1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7624 -2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7624 3.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3881 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4239 2.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -2.3731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -5.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5663 -6.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8372 -4.9847 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 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 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 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 21 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 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > 256439 > June 2016 > NCI/DIS 2D > 57852-57-0 > C26H27NO9.ClH > 534 > 4-DMD HCl > IDARUBICIN HYDROCHLORIDE > Idarubicin hydrochloride > 4-Demethoxydaunorubicin hydrochloride > Daunomycin, 4-demethoxy-, hydrochloride > 5,12-Naphthacenedione, 9-acetyl-7-[(3-amino-2,3,6-trideoxy- .alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro- 6,9,11-trihydroxy-, hydrochloride, (7S-cis)- $$$$ 256942 CML DOM 11141710222D 40 43 0 0 0 0 0 0 0 0999 V2000 0.7500 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 7.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 10.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 7.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5837 8.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1326 6.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1549 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8559 2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6657 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9648 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6783 1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 10.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 9.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0609 8.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9774 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 5.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2252 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 11.5427 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 31 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 1 0 0 0 0 7 30 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 19 2 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 6 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 38 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 27 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 28 37 1 0 0 0 0 31 32 1 0 0 0 0 M END > 256942 > June 2016 > NCI/DIS 2D > 56390-09-1 > C27H29NO11.ClH > 580 > 4'-Epiadriamycin > Pidorubicin hydrochloride > 4'-epi-Adriamycin hydrochloride > Epirubicin > 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride > 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S-cis)- $$$$ 266046 CML DOM 11141710222D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.7636 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7636 -5.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 -2.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1535 -4.5474 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8544 -5.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -3.3339 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 -3.3901 -4.5474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3901 -2.1203 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9635 -4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1781 -2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1781 -4.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8791 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5801 -4.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 -2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8791 -1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 18 3 1 1 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 17 4 1 6 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 5 3 1 4 1 7 2 8 -1 9 -1 M END > 266046 > June 2016 > NCI/DIS 2D > 61825-94-3 > C8H14N2O4Pt > 397 > Oxaliplatin > Eloxatin > Dacotin > Oxalatoplatin > Oxalatoplatinum > 1,2-Cyclohexanediamine, platinum complex, (1R-trans)- > 1-OHP > DACPLAT > RP 54780 > Platinum, [(1R,2R)-1,2-cyclohexanediamine-.kappa.N, .kappa.N'][ethanedioato(2-)-.kappa.O1,.kappa.O2]-,(SP-4-2)- $$$$ 279836 CML DOM 11141710222D 32 34 0 0 0 0 0 0 0 0999 V2000 7.2452 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 9.8433 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 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 11.1423 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 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 7.5000 0.0000 O 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 7.2452 8.2500 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 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 2.0490 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 O 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 8.5442 7.5000 0.0000 N 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 4.6471 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 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 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 30 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 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 25 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 M END > 279836 > June 2016 > NCI/DIS 2D > 65271-80-9 > C22H28N4O6 > 444 > Mitoxantrone > Mitozantrone > Novantrone > DHAQ > Dihydroxyanthraquinone > Mitoxantrone (free base) > 9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl] amino]- > Mitroxone > Mitoxantrone hydrochloride $$$$ 296961 CML DOM 11141710222D 12 11 0 0 0 0 0 0 0 0999 V2000 -5.4822 -7.2452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -7.2452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -5.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9823 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4823 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7322 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7322 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4822 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -8.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 296961 > June 2016 > NCI/DIS 2D > 20537-88-6 > C5H15N2O3PS > 214 > Amifostine > Ethyol > Ethiofos > Aminopropylaminoethyl thiophosphate > 2-(3-Aminopropylamino)ethyl thiophosphate > S-(2-(3-Aminopropylamino)ethyl) phosphorothioate > S-[2-(3-Aminopropylamino)ethyl] phosphorothioate > S-[2-[(3-Aminopropyl)amino]ethyl] dihydrogen phosphorothioate > SAPEP > WR 2721C > WR 2721 > AU-95722 > Gammaphos > Ethanethiol, 2-[(3-aminopropyl)amino]-, dihydrogen phosphate (ester) > Ethanethiol, S-[(3-aminopropyl)amino]-, dihydrogen phosphate- (ester) > Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl]ester > Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl] ester $$$$ 312887 CML DOM 11141710222D 24 26 0 0 0 0 0 0 0 0999 V2000 5.5351 11.0871 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 13.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 11.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 7.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 9.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 14.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 13.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 11.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 11.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 9.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 8.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 7.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 7.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 5.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 4.7283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8307 5.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 15.5871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 6.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 8.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 13.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 12.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 11.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 3.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 3.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 312887 > June 2016 > NCI/DIS 2D > 75607-67-9 > C10H13FN5O7P > 365 > Fludarabine phosphate > Beneflur > Fludara > 9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)- $$$$ 362856 CML DOM 11141710222D 14 15 0 0 0 0 0 0 0 0999 V2000 -6.0018 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 -1.4404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -1.4205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 0.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 0.8195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4319 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3042 -0.7082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4132 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9064 1.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9113 3.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -3.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3760 2.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -2.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 M END > 362856 > June 2016 > NCI/DIS 2D > 85622-93-1 > C6H6N6O2 > 194 > Temozolomide > Methazolastone > Temodar > Temodal > TMZ > Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo- $$$$ 369100 CML DOM 11141710222D 18 20 0 0 0 0 0 0 0 0999 V2000 1.7131 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 4.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 3.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 1.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9185 2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 4.0905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 5.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5003 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9713 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 369100 > June 2016 > NCI/DIS 2D > 99011-02-6 > C14H16N4 > 240 > Imiquimod > Aldara > 1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)- $$$$ 409962 CML DOM 11141710222D 12 11 0 0 0 0 0 0 0 0999 V2000 0.7500 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 M END > 409962 > June 2016 > NCI/DIS 2D > 154-93-8 > C5H9Cl2N3O2 > 214 > Carmustine > Bi CNU > BCNU > Bis(chloroethyl)nitrosourea > 1,3-Bis(2-chloroethyl)nitrosourea > N,N'-Bis(2-chloroethyl)-N-nitrosourea > Nitrumon > Carmustin > Carmubris > Bis(2-chloroethyl)nitrosourea > 1,3-Bis(2-chloroethyl)-1-nitrosourea > 1,3-Bis(.beta.-chloroethyl)-1-nitrosourea > SRI 1720 > SK 27702 > FDA 0345 > NSC 409962 > NSC-409962 > NCI-C04773 > WLN: ONN2GVM2G > Urea, N,N'-bis(2-chloroethyl)-N-nitroso- > Urea, 1,3-bis(2-chloroethyl)-1-nitroso- $$$$ 606869 CML DOM 11141710222D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.8924 -2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 -0.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 -2.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -1.5152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -4.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 3.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 2.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 0.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 2.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6837 3.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -0.2719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 4.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -4.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 6 20 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 M END > 606869 > June 2016 > NCI/DIS 2D > C10H11ClFN5O3 > 304 > Clofarabine > Clolar > Clofarex > Adenosine, 2-chloro-2'-deoxy-2'-fluoro- > CAFdA > Adenine, 2-chloro-9-(2-deoxy-2-fluoro-.beta.-D-arabinofuranosyl)- $$$$ 608210 CML DOM 11141710222D 60 68 0 0 0 0 0 0 0 0999 V2000 -5.4574 1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0704 3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7625 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9560 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 3.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 1.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 3.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 4.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 0.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 0.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 -4.6882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 -4.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -2.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 -3.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -3.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 -4.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -4.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -4.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -0.9590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -4.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -3.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -6.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -5.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 -6.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -5.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -4.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -6.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 4.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 4.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -5.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 -3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -2.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 -4.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 -6.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5150 -7.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -7.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -8.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -7.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 17 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 9 10 1 0 0 0 0 9 26 1 6 0 0 0 9 46 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 6 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 28 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 23 32 1 0 0 0 0 23 38 1 1 0 0 0 24 29 1 0 0 0 0 24 37 1 1 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 45 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 6 0 0 0 29 42 1 0 0 0 0 30 31 1 0 0 0 0 30 43 1 6 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 44 1 1 0 0 0 32 36 1 0 0 0 0 32 40 1 1 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 39 1 0 0 0 0 38 39 1 0 0 0 0 42 55 2 0 0 0 0 42 56 1 0 0 0 0 43 58 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 46 53 2 0 0 0 0 48 49 1 0 0 0 0 52 54 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 M END > 608210 > June 2016 > NCI/DIS 2D > C45H54N4O8.2C4H6O6 > 1079 > Vinorelbine tartrate > Vinorelbine > Navelbine > Biovelbin > Navelbine ditartrate > Vinorelbine ditartrate $$$$ 609699 CML DOM 11141710222D 32 35 0 0 0 0 0 0 0 0999 V2000 13.7317 4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7317 6.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4327 6.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 6.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4327 3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5356 6.0772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8346 3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 4.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 5.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 3.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 2.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 2.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 3.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0307 3.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3969 2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4685 2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9913 2.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8346 8.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8346 6.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 4.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 6.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 7.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 6.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 9.5470 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 1 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 22 1 1 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 16 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 17 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > 609699 > June 2016 > NCI/DIS 2D > 119413-54-6 > C23H23N3O5.ClH > 458 > Topotecan hydrochloride > Topotecan > Hycamtin > Hycamptamine > 9-Dimethylaminomethyl-10-hydroxycamptothecin, HCl salt > SKF 104864A > SKF-S 104864-A > 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline- 3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, monohydrochloride, (4S)- $$$$ 613327 CML DOM 11141710222D 19 19 0 0 0 0 0 0 0 0999 V2000 -3.2224 -8.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -9.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -8.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -7.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -7.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -8.3919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -9.3189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -9.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -6.2153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -6.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -5.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -3.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -4.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -10.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -11.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 -2.5747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -9.4142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 613327 > June 2016 > NCI/DIS 2D > C9H11F2N3O4.ClH > 300 > Gemcitabine hydrochloride > Gemcitabine > Gemzar > Difluorodeoxycytidine hydrochloride > dFdCyd > dFdC > LY-188011 $$$$ 616348 CML DOM 11141710222D 44 49 0 0 0 0 0 0 0 0999 V2000 -16.0434 -0.1084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -16.1185 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1185 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8194 4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5204 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5204 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8194 7.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2214 4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9223 5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9223 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2214 7.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5451 7.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4268 6.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5451 5.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1552 8.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6470 8.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5286 7.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9185 6.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2571 10.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7488 10.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6305 9.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.0204 7.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8016 10.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3589 11.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7596 9.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3617 11.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.8002 5.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8194 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1185 2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6233 4.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6233 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9223 2.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3242 2.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3242 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 0.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 -1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 28 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 6 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 6 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 23 25 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 1 0 0 0 0 33 34 1 0 0 0 0 33 38 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 39 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 616348 > June 2016 > NCI/DIS 2D > C33H38N4O6.ClH > 623 > Irinotecan hydrochloride > Irinotecan > Camptosar > Campto > CPT 11 > Camptothecin 11 > [1,4'-Bipiperidine]-1'-carboxylic acid, 4,11-diethyl-3,4,12, 14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7] indolizino[1,2-b]quinolin-9-yl ester, monohydrochloride (S)- $$$$ 628503 CML DOM 11141710222D 59 64 0 0 0 0 0 0 0 0999 V2000 3.7164 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 1.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 3.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 3.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9665 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4665 -0.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1538 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8547 -1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2165 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6654 -4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9644 -4.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3527 -2.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6027 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0251 -5.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4740 -4.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8622 -3.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8016 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4133 -6.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8622 -6.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5158 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7687 -5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7165 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7165 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 0.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8831 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9793 -3.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9537 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9267 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 -0.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8612 -6.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6711 -7.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2853 -6.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8669 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6769 -9.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8726 -11.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2585 -11.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4485 -10.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2527 -9.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4665 -3.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 -3.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0207 -5.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2751 -6.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0251 -7.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5251 -7.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2751 -9.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9580 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 3.2897 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 1 0 0 0 0 7 36 1 6 0 0 0 8 13 1 0 0 0 0 8 52 1 6 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 59 1 0 0 0 0 13 15 2 0 0 0 0 13 51 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 51 1 6 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 58 1 1 0 0 0 17 18 1 0 0 0 0 17 33 2 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 53 1 1 0 0 0 20 21 1 0 0 0 0 20 42 1 6 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 6 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 1 0 0 0 23 30 2 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 6 0 0 0 25 26 1 0 0 0 0 25 29 1 1 0 0 0 26 27 1 0 0 0 0 27 41 1 1 0 0 0 28 29 1 0 0 0 0 33 37 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 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 49 50 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 M END > 628503 > June 2016 > NCI/DIS 2D > C43H53NO14 > 808 > Docetaxel > Taxotere > TXT > RP 56976 $$$$ 683864 CML DOM 11141710222D 73 76 0 0 0 0 0 0 0 0999 V2000 -4.6324 -2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -3.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -4.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -2.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -5.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -6.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -6.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 -7.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 -6.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 -6.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -5.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3831 -4.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 1.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 -0.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 2.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 5.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 5.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 5.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 5.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 6.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 7.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 7.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 6.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 6.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7885 4.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 5.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 6.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 8.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 10.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 10.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 12.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 13.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 12.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 11.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 14.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4406 -1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4967 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2294 1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9930 0.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 15.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 15.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 17.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 17.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 18.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0635 -2.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 6.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 -0.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 16.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9643 3.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 12.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 14.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 -7.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -8.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6678 2.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7554 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 18.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -8.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8254 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9246 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 5.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 8.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6385 -4.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 17.8382 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 67 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 6 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 56 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 61 1 1 0 0 0 9 10 2 0 0 0 0 9 66 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 54 1 0 0 0 0 15 72 1 6 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 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 21 26 1 1 0 0 0 22 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 26 55 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 6 0 0 0 29 36 1 0 0 0 0 29 71 1 6 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 34 2 0 0 0 0 33 47 1 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 35 70 1 6 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 59 1 1 0 0 0 40 41 1 0 0 0 0 40 43 1 6 0 0 0 41 42 1 0 0 0 0 43 49 1 0 0 0 0 44 45 1 0 0 0 0 44 54 1 0 0 0 0 44 68 1 6 0 0 0 45 46 1 0 0 0 0 45 48 2 0 0 0 0 46 47 1 0 0 0 0 46 63 1 1 0 0 0 47 58 1 1 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 65 1 0 0 0 0 52 57 1 0 0 0 0 53 73 1 0 0 0 0 59 60 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 M END > 683864 > June 2016 > NCI/DIS 2D > C56H87NO16 > 1030 > CCI-779 > WAY-130,779 > Temsirolimus > Rapamycin 42-[3-hydroxy-2(hydroxymethyl)-2-methylpropanoate] $$$$ 701852 CML DOM 11141710222D 19 19 0 0 0 0 0 0 0 0999 V2000 7.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 701852 > June 2016 > NCI/DIS 2D > 149647-78-9 > C14H20N2O3 > 264 > Vorinostat > Zolinza > SAHA > Suberoylanilide hydroxamic acid > N-hydroxy-N'-phenyl-octane-1,8-diotic acid diamide > SKI390 > WIN64652 > L-001079038 > Octanediamide, N-hydroxy-N'-phenyl- $$$$ 702294 CML DOM 11141710222D 37 39 0 0 0 0 0 0 0 0999 V2000 1.3911 -11.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -8.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -9.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -4.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -6.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -6.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -7.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 -7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -9.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -8.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -8.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 -10.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 -10.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -11.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 -11.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -13.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -11.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -12.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -14.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -12.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -14.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -6.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 -3.7857 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -2.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -4.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -2.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -15.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -15.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -17.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -14.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5247 -17.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -18.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7613 -19.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 -20.0302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 -18.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 -18.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -13.2628 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 13 2 1 1 0 0 0 11 3 1 6 0 0 0 5 4 1 1 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 1 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 35 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 M CHG 1 37 1 M END > 702294 > June 2016 > NCI/DIS 2D > C23H32Cl2NO6P.2Na > 566 > Estramustine phosphate sodium > Estracyt > Emcyte > Estramustine sodium phosphate > Ro 21-8837/001 > Leo-299 > EM $$$$ 712807 CML DOM 11141710222D 25 26 0 0 0 0 0 0 0 0999 V2000 -3.6226 -7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -10.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -12.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -13.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -13.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -12.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -15.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -7.0245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -5.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -4.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -11.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -15.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 712807 > June 2016 > NCI/DIS 2D > C15H22FN3O6 > 359 > Capecitabine > Xeloda > CAPE > Ro 09-1978/000 $$$$ 713563 CML DOM 11141710222D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3750 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 4.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 6.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 9.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 10.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 10.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 5.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 5.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 4.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 8.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 6.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 6 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 6 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 1 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 25 22 1 1 0 0 0 23 24 1 1 0 0 0 M END > 713563 > June 2016 > NCI/DIS 2D > C20H24O2 > 296 > Exemestane > Aromasin > PNU 155971 > 6-Methylenandrosta-1,4-diene-3,17-dione > FCE-24304 $$$$ 715055 CML DOM 11141710222D 31 34 0 0 0 0 0 0 0 0999 V2000 12.4414 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 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 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 17.6375 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 8.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.7500 0.0000 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 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 8.5442 0.7500 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 13.7404 5.2500 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 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 19 1 0 0 0 0 5 6 2 0 0 0 0 5 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 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 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 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 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 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 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 715055 > June 2016 > NCI/DIS 2D > C22H24ClFN4O3 > 447 > Gefitinib > Iressa > ZD1839 > N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine $$$$ 718781 CML DOM 11141710222D 29 31 0 0 0 0 0 0 0 0999 V2000 4.1717 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 6.7697 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 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 11.9659 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6669 13.0245 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 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 5.5245 0.0000 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 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 7.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 10.0245 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 2 21 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 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 29 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 3 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 718781 > June 2016 > NCI/DIS 2D > C22H23N3O4.HCl > 430 > Erlotinib hydrochloride > Tarceva > OSI-744 > Erlotinib > CP-358,774 > [6,7-Bis(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl- phenyl)amine hydrochloride $$$$ 719276 CML DOM 11141710222D 44 47 0 0 0 0 0 0 0 0999 V2000 -26.7308 -4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7308 -6.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4317 -7.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -6.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1327 -4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4317 -4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8336 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8336 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8336 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8090 -4.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9273 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8090 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2356 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9365 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3384 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8336 -5.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5346 -3.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0788 -5.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0788 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3455 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.0298 -7.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.3901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -4.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -5.0911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.6891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.1401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.3901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.8901 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 31 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 8 9 1 0 0 0 0 8 18 1 6 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 1 0 0 0 10 14 1 0 0 0 0 10 26 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 6 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 29 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 30 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 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 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 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 M END > 719276 > June 2016 > NCI/DIS 2D > Fulvestrant > Faslodex > ICI 182,780 $$$$ 719344 CML DOM 11141710222D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0001 -4.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4673 -4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2173 -5.4954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 -6.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -8.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -8.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 19 1 0 0 0 0 13 22 3 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 21 3 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 719344 > June 2016 > NCI/DIS 2D > 120511-73-1 > C17H19N5 > 293 > Arimidex > ZD1033 > ICI D1033 > Anastrozole > Arimidex (Zeneca) > .alpha.,alpha.,.alpha.',.alpha.'-tetramethyl-5(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile > ANAS > 1,3-Benzenediacetonitrile,.alpha.,alpha.,alpha.',.alpha.'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- $$$$ 719345 CML DOM 11141710222D 22 24 0 0 0 0 0 0 0 0999 V2000 -11.1423 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0317 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4587 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -8.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -8.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 21 3 0 0 0 0 20 22 3 0 0 0 0 M END > 719345 > June 2016 > NCI/DIS 2D > C17H11N5 > 285 > Letrozole > Femara > LT2 > CGS 20267 > 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile $$$$ 719627 CML DOM 11141710222D 26 28 0 0 0 0 0 0 0 0999 V2000 -10.1899 2.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5017 1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3870 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9604 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6485 2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7633 3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3015 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3015 -3.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6005 -4.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8996 -3.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8996 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6006 -1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 0.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8457 -0.0483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0025 -1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 -2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -2.6840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 0.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -1.3490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.1986 -4.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3009 5.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3046 3.9665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.4193 4.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3083 2.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 23 24 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 719627 > June 2016 > NCI/DIS 2D > 169590-42-5 > C17H14F3N3O2S > 381 > Celecoxib > Celebrex > SC-58635 > YM177 > Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- $$$$ 721517 CML DOM 11141710222D 16 16 0 0 0 0 0 0 0 0999 V2000 -7.2845 4.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5835 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2717 2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7799 2.1287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1698 3.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 0.8297 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 2.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -1.1953 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -1.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 0.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5905 -2.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 -1.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 2.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 721517 > June 2016 > NCI/DIS 2D > 118072-93-8 > C5H10N2O7P2 > 272 > Zoledronic acid > Zometa > Zoledronate > CPG 42446 > (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid > Phosphonic acid,[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis- $$$$ 732517 CML DOM 11141710222D 33 36 0 0 0 0 0 0 0 0999 V2000 -19.0661 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.0661 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7671 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4680 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.4680 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7671 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1690 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1690 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8699 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5709 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5709 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8699 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3651 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6642 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8699 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9728 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8160 -5.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3488 -5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5988 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6025 -3.1399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 -4.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -2.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -6.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -6.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -3.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 -2.5707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -7.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2719 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -5.3114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.9632 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 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 9 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 13 14 1 0 0 0 0 14 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 30 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 M END > 732517 > June 2016 > NCI/DIS 2D > C22H26ClN7O2S > 488 > Dasatinib > Sprycel > BMS-354825 > N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide, monohydrate $$$$ 733504 CML DOM 11141710222D 68 71 0 0 0 0 0 0 0 0999 V2000 -4.2674 -6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -6.7693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -5.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -4.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 -4.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -3.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -2.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 4.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 2.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 4.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 5.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6773 6.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 -0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 1.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4715 -1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 -0.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5492 -2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3775 -4.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7103 -3.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7029 -1.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1100 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -8.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -8.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -9.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -10.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -11.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -12.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -13.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -13.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -11.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0468 -8.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1442 -6.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9176 -5.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5243 -8.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -9.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1947 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -13.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -13.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -14.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8893 -14.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 -13.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7257 -13.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 -12.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9130 -11.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3299 -9.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 -15.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -15.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 -16.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -11.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3672 -5.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 1 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 24 2 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 6 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 1 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 6 0 0 0 29 53 2 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 1 0 0 0 33 34 2 0 0 0 0 33 48 1 0 0 0 0 35 36 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 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 41 45 1 0 0 0 0 41 50 1 1 0 0 0 42 43 1 0 0 0 0 42 67 1 1 0 0 0 43 44 1 0 0 0 0 44 55 1 0 0 0 0 55 45 1 6 0 0 0 46 47 1 0 0 0 0 46 49 1 6 0 0 0 46 63 1 0 0 0 0 47 48 1 0 0 0 0 48 68 1 6 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 65 1 1 0 0 0 58 59 2 0 0 0 0 58 64 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 65 66 1 0 0 0 0 M END > 733504 > June 2016 > NCI/DIS 2D > C53H83NO14 > 958 > Everolimus > Afinitor $$$$ 737754 CML DOM 11141710222D 32 34 0 0 0 0 0 0 0 0999 V2000 -13.3574 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3574 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0584 0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7594 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7594 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0584 3.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3328 0.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4511 1.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3328 2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9511 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6565 0.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9555 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6565 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9555 -2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9555 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6565 -4.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3574 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3574 -2.1355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7594 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4603 -4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1613 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1613 -2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4603 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7594 -2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6122 -5.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -4.3855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 -5.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 -3.0864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0584 -4.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8693 4.2546 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 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 31 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 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 30 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 27 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 26 27 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 737754 > June 2016 > NCI/DIS 2D > C21H23N7O2S.HCl > 474 $$$$ 743414 CML DOM 11141710222D 37 41 0 0 0 0 0 0 0 0999 V2000 -15.8630 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -11.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -13.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -16.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5639 -16.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -16.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2649 -14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6668 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3678 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -11.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -5.4707 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -11.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1.5735 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 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 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 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -7.0245 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 -11.9658 -9.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 -10.0245 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 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 35 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 34 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 27 28 1 0 0 0 0 28 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 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 M END > 743414 > June 2016 > NCI/DIS 2D > 152459-95-5 > C29H31N7O > 493.60 > Imatinib mesylate > Gleevec > Glivec > Imatinib > STI571 > CGP 57148 > 4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide $$$$ 745750 CML DOM 11141710222D 40 44 0 0 0 0 0 0 0 0999 V2000 9.8572 10.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8572 9.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1563 8.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4553 9.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4553 10.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1563 11.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7544 8.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0534 9.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0534 10.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7544 11.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 8.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 7.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 6.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 6.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0534 6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0534 4.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3524 3.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6515 6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3524 6.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3524 2.3485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.6515 4.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9505 3.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2496 4.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5486 3.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5486 2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8476 1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1467 2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1467 3.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8476 4.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4457 4.5985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 5.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 3.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 2.1203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 1.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7544 6.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 5.0178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5582 8.3485 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 40 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 7 38 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 40 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 15 38 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 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 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 28 30 1 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 32 39 1 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 34 37 1 0 0 0 0 M END > 745750 > June 2016 > NCI/DIS 2D > C29H26ClFN4O4S > 581.06 > Lapatinib ditosylate > Tykerb > Lapatinib > GW 572016 > N-(3-Chloro-4-{[(3-fluorophenyl)methyl]oxy}phenyl)-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furanyl]-4-quinazolinamine $$$$ 747599 CML DOM 11141710222D 39 43 0 0 0 0 0 0 0 0999 V2000 -11.3319 -14.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0329 -15.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7339 -14.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7339 -13.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0329 -12.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3319 -13.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6310 -12.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7878 -11.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2550 -10.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0050 -12.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0013 -13.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 -13.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 -14.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 -12.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -13.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -12.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -10.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 -11.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -12.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -13.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -12.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -11.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -10.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -11.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -8.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -8.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -6.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -5.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -6.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -8.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 -12.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0329 -17.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3319 -17.8724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7339 -17.8724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.0329 -18.6224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -13.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8651 -9.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -11.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -10.3724 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 32 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 31 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 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 37 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 12 31 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 38 2 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 19 36 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 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 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 38 39 1 0 0 0 0 M END > 747599 > June 2016 > NCI/DIS 2D > 641571-10-0 > C28H22F3N7O > 529.52 > Nilotinib > Tasigna > AMN107 > Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]- $$$$ 747971 CML DOM 11141710222D 32 34 0 0 0 0 0 0 0 0999 V2000 15.0394 4.5000 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3385 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 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 9.8433 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.0490 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0.7500 3.7500 0.0000 Cl 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 4.5000 0.0000 O 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 18.9365 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 2.2500 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 1.8481 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 2.2500 0.0000 F 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 8.5442 6.7500 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 20.2356 4.5000 0.0000 N 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 22 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 7 12 1 0 0 0 0 7 8 2 0 0 0 0 7 30 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 10 22 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 23 24 2 0 0 0 0 23 32 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 32 1 0 0 0 0 M END > 747971 > June 2016 > NCI/DIS 2D > C21H16ClF3N4O3 > 464.83 > Sorafenib tosylate > Nexavar > Sorafenib > BAY 43-9006 (free base) > BAY 54-9085 (tosylate salt) > N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcar bamoyl)-4-pyridyloxy)phenyl)urea > 4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide > SFN $$$$ 747972 CML DOM 11141710222D 19 21 0 0 0 0 0 0 0 0999 V2000 -11.6563 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -6.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.0911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 M END > 747972 > June 2016 > NCI/DIS 2D > 191732-72-6 > C13H13N3O3 > 259.26 > Lenalidomide > Revlimid > CC-5013 > 3-(7-Amino-3-oxo-1H-isoindol-2-yl)-piperidine-2,6-dione > 2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)- $$$$ 747973 CML DOM 11141710222D 35 37 0 0 0 0 0 0 0 0999 V2000 5.0266 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2320 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5310 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5310 -0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2320 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9576 -2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9576 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5484 5.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5848 6.5271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 5.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9665 7.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2319 1.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4211 -3.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8393 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9540 -2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9540 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -0.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4211 1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3742 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -3.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2320 -4.0312 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 29 1 1 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 29 1 1 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 6 0 0 0 8 15 1 1 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 1 0 0 0 10 13 1 0 0 0 0 10 33 1 1 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 24 2 0 0 0 0 12 31 1 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 14 26 1 0 0 0 0 14 32 1 6 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 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 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 747973 > June 2016 > NCI/DIS 2D > 219989-84-1 > C27H42N2O5S > 506.70 > Ixabepilone > Ixempra > Azaepothilone B > BMS-247550 > 7-Oxa-4-azabicyclo[14.1.0]heptadecane -5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)- $$$$ 747974 CML DOM 11141710222D 34 38 0 0 0 0 0 0 0 0999 V2000 -5.9267 -8.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 -9.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -9.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -7.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 -7.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -7.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -6.8035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3533 -7.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -10.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -10.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -11.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -11.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 -13.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -14.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -14.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -13.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 -15.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -15.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0818 -14.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5818 -14.3737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 -13.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8318 -13.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5818 -14.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8318 -15.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 -15.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -7.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -6.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -5.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -6.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -8.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -8.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 -6.5598 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 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 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 28 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 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 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 M END > 747974 > June 2016 > NCI/DIS 2D > 84449-90-1 > C28H27NO4S > 473.58 > Raloxifene hydrochloride > Evista > Raloxifene > LY 139481 > Keoxifene > [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone > Methanone, [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]- $$$$ 749226 CML DOM 11141710222D 29 33 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 5.4350 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 9.0423 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 2.8370 7.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 9.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 4.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 4.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 7.0862 0.0000 H 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 8.6242 9.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 10.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5549 11.4648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 12.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 12.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6205 10.8411 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 23 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 18 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 22 1 1 0 0 0 10 14 1 0 0 0 0 10 20 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 6 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 749226 > June 2016 > NCI/DIS 2D > C24H31NO > 349.51 > Abiraterone > 17-(3-Pyridyl)androsta-5,16-dien-3.beta.-ol $$$$ 750690 CML DOM 11141710222D 29 31 0 0 0 0 0 0 0 0999 V2000 -6.6450 -6.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 -7.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1404 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7223 -8.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7260 -7.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6531 -9.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1166 -11.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 -6.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -5.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -4.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -7.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -5.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -4.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -3.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -2.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -3.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -1.0348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -8.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2972 -10.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 -8.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -7.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1858 -9.5434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 -5.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5838 -11.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0473 -13.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5145 -13.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5875 -10.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1240 -9.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > 750690 > June 2016 > NCI/DIS 2D > 557795-19-4 > C22H27FN4O2 > 398.47 > Sunitinib (free base) > Sutent (free base) > Sunitinib (free base) > 1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- > 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- $$$$ 750691 CML DOM 11141710222D 34 37 0 0 0 0 0 0 0 0999 V2000 4.8096 3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 4.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 4.5805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 1.5805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7067 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 -0.6695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7067 -2.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0058 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0058 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3048 -2.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6038 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6038 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3048 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9029 -2.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2019 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5009 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2019 -2.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8000 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0990 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9029 -4.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6894 -5.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1529 -6.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6529 -6.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1164 -5.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7067 1.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9029 0.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3981 -0.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6971 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3981 -2.1694 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 4 30 1 0 0 0 0 5 6 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 30 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 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 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 25 19 1 6 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 32 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 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > 750691 > June 2016 > NCI/DIS 2D > 439081-18-2 > C24H25ClFN5O3 > 485.94 > BIBW2992 > Afatinib > Tovok > S1011 $$$$ 753686 CML DOM 11141710222D 32 36 0 0 0 0 0 0 0 0999 V2000 -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 N 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 N 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 -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 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3384 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0884 -8.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5884 -8.0491 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 -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 -11.1423 -5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -2.2500 0.0000 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 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 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 11 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 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 26 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 31 1 0 0 0 0 25 27 2 0 0 0 0 25 32 1 0 0 0 0 26 32 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 > 753686 > June 2016 > NCI/DIS 2D > 763113-22-0 > C24H23FN4O3 > 434.46 > Olaparib > AZD-2281 > AZD 2281 > KU 59436 > KU-59436 > Lynparza > AZD2281 > KU59436 > O-9201 $$$$ 754143 CML DOM 11141710222D 36 37 0 0 0 0 0 0 0 0999 V2000 8.0706 -0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 2.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2616 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6468 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0676 -2.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8379 -1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2260 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4171 0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4201 2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8052 3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 3.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 4.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 4.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 1.9554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 5.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 5.1614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2230 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6438 -3.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9993 4.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4231 5.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6074 5.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6854 -1.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0303 -0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4569 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6921 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1497 0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4029 1.7637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1461 2.5825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8437 3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9620 5.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8409 0.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2290 3.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 4.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 25 1 1 1 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 1 0 0 0 6 34 1 0 0 0 0 8 20 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 9 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 6 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 33 19 1 1 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 23 35 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 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 M END > 754143 > June 2016 > NCI/DIS 2D > 128517-07-7 > C24H36N4O6S2 > 540.70 > Depsipeptide > Antibiotic FR 901228 > ROMIDEPSIN > Romidepsin > API0005301 > FK228 > OXA-12,13-DITHIA-5,8,20,23-TETRAZABICYCLO[8.7.6]TRICOSANE, CYCLIC PEPTIDE DERIV. > (E)-(1S,4S,10S,21R)-7-[(Z)-Ethylidene]-4,21-diisopropyl-2- oxa-12,13-dithia-5,8,20,23- tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone > L-Valine, N-(3-hydroxy-7-mercapto-1-oxo-4-heptenyl)valyl- cysteinyl-2,3-didehydro-2- aminobutanoyl-,.xi.-lactone, cyclic (1.fwdarw.2)-disulfide $$$$ 754230 CML DOM 11141710222D 36 38 0 0 0 0 0 0 0 0999 V2000 2.0490 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.5000 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 3.7500 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 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.7500 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 9.8433 2.2500 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 8.5442 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 13.7404 4.5000 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 12.4413 6.7500 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 15.0394 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9365 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6375 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3384 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 N 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 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3384 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 4.5001 0.0000 O 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 16.3384 7.5000 0.0000 H 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 1 2 2 0 0 0 0 1 6 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 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 26 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 13 1 0 0 0 0 12 11 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 15 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 17 20 1 0 0 0 0 18 19 2 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 31 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 34 1 1 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 35 36 3 0 0 0 0 M END > 754230 > June 2016 > NCI/DIS 2D > 146464-95-1 > C23H23N7O5 > 477.47 > pralatrexate > Folotyn $$$$ 754355 CML DOM 11141710222D 25 27 0 0 0 0 0 0 0 0999 V2000 -14.6563 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6563 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 -3.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6563 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7032 -7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 M END > 754355 > June 2016 > NCI/DIS 2D > 1038915-60-4 > C19H20N4O.HCl > 356.85 > Niraparib > MK-4827 (PARP-1) > MK-4827, HCl salt > CT-MK4827 > Niraparib > 2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl] > 2-{4-[(3S)-Piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide $$$$ 755384 CML DOM 11141710222D 32 33 0 0 0 0 0 0 0 0999 V2000 -10.9532 -12.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6413 -14.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2147 -14.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1000 -13.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4119 -12.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 -13.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 -12.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9028 -16.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3797 -12.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 -15.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -15.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -13.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -13.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -12.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -11.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -11.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -12.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -9.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -8.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 -8.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -9.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -7.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -6.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8384 -11.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 -11.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -4.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -4.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -3.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -8.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -7.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -9.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -14.1429 0.0000 Na 0 3 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 24 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 2 0 0 0 0 4 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 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 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M CHG 1 32 1 M END > 755384 > June 2016 > NCI/DIS 2D > 357166-30-4 > C20H19N5O6.2Na > 471.37 > Rolazar > Tifolar > Alimta > Pemetrexed, Disodium salt, Heptahydrate > N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid, disodium heptahydrate $$$$ 755605 CML DOM 11141710222D 32 34 0 0 0 0 0 0 0 0999 V2000 -7.8450 -5.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2153 -6.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0586 -7.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 -7.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 -6.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5332 -4.0780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.1733 -8.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5144 -5.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5144 -3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8134 -3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1125 -3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1125 -5.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8134 -6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4115 -3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7105 -2.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4115 -6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1615 -4.8563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -15.7105 -6.9054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.6615 -7.4544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 -6.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -7.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -6.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -4.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -5.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 -3.6058 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -4.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -7.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -8.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 -8.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0549 -9.3856 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 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 20 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 14 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 15 3 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 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 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 755605 > June 2016 > NCI/DIS 2D > 915087-33-1 > C21H16F4N4O2S > 464.44 > Enzalutamide > MDV-3100 > F2175 > N-Methyl-4-[3-(4-cyano-3-trifluoromethylphenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl]-2-fluorobenzamide $$$$ 755980 CML DOM 11141710222D 30 33 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 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 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 8.8188 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 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 3.6226 -1.2255 0.0000 O 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 8.8188 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 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 -1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -1.2255 0.0000 Cl 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 15.3140 -1.9755 0.0000 O 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 19.4120 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6620 -2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -4.2255 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 2.3236 1.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > 755980 > June 2016 > NCI/DIS 2D > 417716-92-8 > C21H19ClN4O4 > 426.85 > Lenvatinib > A-13861 > E-7080 > 6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]-amino]phenoxy]-7-methoxy- $$$$ 755985 CML DOM 11141710222D 21 23 0 0 0 0 0 0 0 0999 V2000 3.9599 6.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 5.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 4.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 4.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 5.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 6.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 6.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8135 5.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0270 6.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5635 7.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 7.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9703 3.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3406 3.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5542 4.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3974 5.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4974 1.7524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 5.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 3.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6109 6.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9812 5.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 3.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 1 0 0 0 3 4 1 0 0 0 0 3 18 1 6 0 0 0 4 5 1 0 0 0 0 4 21 1 1 0 0 0 5 7 1 1 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 755985 > June 2016 > NCI/DIS 2D > 121032-29-9 > C11H15N5O5 > 297.27 > Nelarabine > Nelarabine > Arranon > S1213 $$$$ 755986 CML DOM 11141710222D 27 29 0 0 0 0 0 0 0 0999 V2000 -16.3385 -3.7500 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 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7404 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -3.0000 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 -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 -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 Cl 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 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -4.6471 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -4.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -7.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 12 1 0 0 0 0 8 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 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 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 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 27 2 0 0 0 0 M END > 755986 > June 2016 > NCI/DIS 2D > 879085-55-9 > C19H14Cl2N2O3S > 421.30 > Vismodegib > Vismodegib, free base > GDC-0449 > V-4050 > 2-Chloro-N-(4-chloro-3-(2-pyridl)phenyl)-4-(methylsulfonyl)benzamide $$$$ 756644 CML DOM 11141710222D 24 27 0 0 0 0 0 0 0 0999 V2000 -9.3031 -7.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5758 -8.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0951 -9.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5932 -10.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6687 -9.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3541 -6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6779 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9507 -6.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8996 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9793 -8.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5655 -10.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2745 -5.3883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9192 -5.5680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -8.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -8.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -5.5418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0924 -10.9096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 12 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 756644 > June 2016 > NCI/DIS 2D > 459868-92-9 > C19H18FN3O.H3PO4 > 421.36 > Rucaparib phosphate > PF-01367338 > AG-014699 > A-6053 > S1098 $$$$ 756645 CML DOM 11141710222D 30 33 0 0 0 0 0 0 0 0999 V2000 6.2062 12.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 12.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 10.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 9.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 9.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 10.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4562 10.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 9.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4562 8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7062 9.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4562 8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9562 8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7062 9.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9562 10.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4562 10.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7062 12.2434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7063 7.0473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 13.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7062 12.2434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 8.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 6.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 5.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 6.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 6.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 6.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 6.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 4.8920 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 18 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 20 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 10 1 1 0 0 0 8 9 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 11 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 14 19 1 0 0 0 0 15 16 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 22 25 1 0 0 0 0 23 24 2 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 30 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 756645 > June 2016 > NCI/DIS 2D > 877399-52-5 > C21H22Cl2FN5O > 450.34 > PF-2341066 > Crizotinib > Xalkori > S1068 $$$$ 756655 CML DOM 11141710222D 28 29 0 0 0 0 0 0 0 0999 V2000 -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 -12.4413 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1423 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4413 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -5.2500 0.0000 B 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 -5.9462 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -8.5442 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -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 -0.7500 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 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 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 6 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 26 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 > 756655 > June 2016 > NCI/DIS 2D > 179324-69-7 > C19H25BN4O4 > 384.24 > Bortezomib > Velcade > S1013 > B1875 $$$$ 757441 CML DOM 11141710222D 28 31 0 0 0 0 0 0 0 0999 V2000 -12.7579 -8.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7579 -9.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4588 -10.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1598 -9.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1598 -8.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4588 -7.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4588 -11.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7579 -12.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1598 -12.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8608 -11.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8608 -10.4818 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5617 -9.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -10.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -9.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -8.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -7.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5617 -8.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -8.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -7.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -10.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -6.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -4.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 -4.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 -1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -3.4885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 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 14 20 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 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 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 > 757441 > June 2016 > NCI/DIS 2D > 319460-85-0 > C22H18N4OS > 386.47 > AG-013736 > Axitinib > S1005 $$$$ 758246 CML DOM 11141710222D 37 41 0 0 0 0 0 0 0 0999 V2000 -5.3243 10.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 8.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 8.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 8.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 10.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 11.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 8.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 8.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 10.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 11.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 8.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 12.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 6.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 8.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 11.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 6.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 5.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 4.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 4.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 5.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 13.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 12.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 13.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 14.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 15.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 14.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 15.5280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 15.5280 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 4.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 5.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 11.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3733 12.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1233 11.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 12.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 3.5280 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 33 1 0 0 0 0 2 3 1 0 0 0 0 2 11 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 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 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 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 36 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 20 37 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 22 36 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 29 1 0 0 0 0 26 27 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 30 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 M END > 758246 > June 2016 > NCI/DIS 2D > 871700-17-3 > C26H23FIN5O4 > 615.39 > GSK-1120212 > Trametinib > Mekinist > A-1083 > G1357 > N-(3-{3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide GENERAL $$$$ 758247 CML DOM 11141710222D 33 37 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 -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 -11.1423 -3.7500 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 -15.0394 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0394 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3385 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -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 -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 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -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 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -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 -4.6471 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8606 -8.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 -9.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -9.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 -8.3817 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 -2.0490 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.6375 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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 32 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 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 32 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 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 28 2 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 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 26 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 758247 > June 2016 > NCI/DIS 2D > 571190-30-2 > C24H29N7O2 > 447.53 > Palbociclib > PD-0332991 > PD0332991 > Ibrance > CS-0019 > A-1030 $$$$ 758252 CML DOM 11141710222D 52 55 0 0 0 0 0 0 0 0999 V2000 3.0716 7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 5.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5166 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5166 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2176 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5166 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5166 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1147 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4138 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1147 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7128 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7128 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0118 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3109 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3109 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0118 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8157 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9186 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3205 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 11.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 9.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 12.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 8.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 6.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 48 1 0 0 0 0 2 42 1 0 0 0 0 2 44 1 6 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 42 1 0 0 0 0 5 7 1 1 0 0 0 5 41 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 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 17 1 6 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 1 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 39 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 38 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 44 45 1 0 0 0 0 45 47 1 0 0 0 0 45 51 1 0 0 0 0 48 46 1 6 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 50 1 0 0 0 0 M END > 758252 > June 2016 > NCI/DIS 2D > 868540-17-4 > C40H57N5O7 > 719.91 > Carfilzomib > Kyprolis > CT-CARF > A-1098 > PR-171 $$$$ 758253 CML DOM 11141710222D 40 44 0 0 0 0 0 0 0 0999 V2000 -2.2189 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -3.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -2.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -4.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -1.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -1.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 3.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 4.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 6.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 5.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 3.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 5.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 2.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 7.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 6.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 1.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0580 2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 3.5549 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 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 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 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 1 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 38 1 0 0 0 0 28 40 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 38 39 1 0 0 0 0 M END > 758253 > June 2016 > NCI/DIS 2D > 26833-87-4 > C29H39NO9 > 545.62 > Omacetaxine mepesuccinate > Homoharringtonine > CGX-635 > Synribo > H1196 > HHT > Cephalotaxine, 3-[4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate] $$$$ 758254 CML DOM 11141710222D 34 35 0 0 0 0 0 0 0 0999 V2000 -18.5069 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5069 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2078 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9088 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9088 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2078 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2078 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -17.2078 -9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -14.6098 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6098 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0117 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7126 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7126 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1146 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1146 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -4.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 -5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -6.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -2.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -1.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3107 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4136 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -7.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.5695 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 8 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 9 10 2 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 14 15 1 6 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 16 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 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 27 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 29 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 M END > 758254 > June 2016 > NCI/DIS 2D > 1201902-80-8 > C20H23BCl2N2O9 > 517.12 > Ixazomib citrate > MLN-9708 > MLN9708 > Ninlaro > S2181 $$$$ 758487 CML DOM 11141710222D 39 43 0 0 0 0 0 0 0 0999 V2000 -17.1849 2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1849 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8858 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5868 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5868 2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8858 2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2878 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2878 -1.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6897 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6897 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3906 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0916 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0916 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3907 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -1.5978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -0.0978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8858 4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9887 0.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3906 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8906 -3.8479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3906 -5.3478 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8906 -3.8478 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -15.8858 5.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8858 7.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6723 8.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1358 9.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6358 9.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0994 8.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.6395 10.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1068 10.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5703 9.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5666 7.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.4839 2.9021 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 39 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 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 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 23 29 3 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 30 31 2 0 0 0 0 30 34 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 33 35 1 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 758487 > June 2016 > NCI/DIS 2D > 943319-70-8 > C29H27F3N6O > 532.56 > Ponatinib > AP24534 > S1490 > A3349 > Benzamide, 3-(2-imidazo[1,2-b]-pyridazin-3-ylethynyl)-4-methyl-N-[4[(4-methyl-1-piperazinyl)-methyl]-3-(trifluoromethyl)-phenyl]- $$$$ 758774 CML DOM 11141710222D 22 23 0 0 0 0 0 0 0 0999 V2000 -12.9707 -8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9707 -10.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6716 -11.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3726 -10.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3726 -8.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6716 -8.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5245 -10.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -8.8188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4755 -9.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -6.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -3.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0735 -8.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 21 1 0 0 0 0 M END > 758774 > June 2016 > NCI/DIS 2D > 414864-00-9 > C15H14N2O4S > 318.35 > Belinostat > PXD101 > A-1380 $$$$ 759224 CML DOM 11141710222D 31 35 0 0 0 0 0 0 0 0999 V2000 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 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 4.9216 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -3.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.0245 0.0000 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 3.6226 1.2255 0.0000 F 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 8.8188 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -0.2745 0.0000 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 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -7.0245 0.0000 N 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 11.4168 -4.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0031 -8.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6132 -9.3985 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 11.1050 -9.2417 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 6 11 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 14 1 0 0 0 0 10 12 2 0 0 0 0 13 20 1 6 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 22 30 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 24 31 1 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 29 31 1 0 0 0 0 M END > 759224 > June 2016 > NCI/DIS 2D > 870281-82-6 > C22H18FN7O > 415.42 > Idelalisib > CT-CAL101 > Idealisib > CAL-101 > CAL 101 > GS-1101 > GS 1101 > Zydelig > A-1138 > CAL101 > GS1101 > 5-Fluoro-3-phenyl-2[(1S)-1-(9H-purin-6-ylamino)propyl]-4(3H)-quinazolinone $$$$ 760766 CML DOM 11141710222D 30 33 0 0 0 0 0 0 0 0999 V2000 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 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7159 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 0.2745 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 15.3139 -1.9755 0.0000 N 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 14.0149 0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -0.4755 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 15.3139 -6.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6130 -7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9120 -6.4755 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 16.6130 -4.2255 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 6.2207 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.7745 0.0000 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 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -7.2255 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19.2111 -7.2255 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -2.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0149 -4.2255 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 27 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 30 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 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 30 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 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 M END > 760766 > June 2016 > NCI/DIS 2D > 443913-73-3 > C22H24BrFN4O2 > 475.35 > Vandetanib > V-9402 $$$$ 761068 CML DOM 11141710222D 37 41 0 0 0 0 0 0 0 0999 V2000 3.3481 8.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 7.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 7.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 8.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 9.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 6.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 7.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 8.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 9.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 5.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 5.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7404 4.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0036 3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4906 4.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5264 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0036 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4450 4.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9222 3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8864 5.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3734 6.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8962 6.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9320 5.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3376 7.6444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 2.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4808 3.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 9.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 6.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 7.4095 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 34 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 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 32 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 25 33 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 34 35 1 0 0 0 0 36 37 1 0 0 0 0 M END > 761068 > June 2016 > NCI/DIS 2D > 849217-68-1 > C28H24FN3O5 > 501.51 > Cabozantinib > CT-XL184 > Cometriq > XL184 > C3627 $$$$ 761190 CML DOM 11141710222D 26 28 0 0 0 0 0 0 0 0999 V2000 -7.9625 -6.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9625 -8.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6634 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -8.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -6.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6634 -5.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -5.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -6.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -5.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -4.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8596 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2615 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1586 -8.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4577 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8280 -8.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8317 -9.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6144 -10.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2915 -6.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7587 -6.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7624 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2989 -9.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4997 -11.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -5.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -6.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0817 -10.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5605 -8.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 M END > 761190 > June 2016 > NCI/DIS 2D > 404950-80-7 > C21H23N3O2 > 349.43 > Panobinostat > NVP-LBH-589 > Farydak > LBH-589 > P-3703 > A-1025 > LBH589 $$$$ 761385 CML DOM 11141710222D 35 38 0 0 0 0 0 0 0 0999 V2000 20.1495 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3995 -4.2720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1496 -5.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6496 -5.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3995 -4.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6495 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8995 -4.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1495 -2.9730 0.0000 N 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 -4.2720 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 17.1495 -5.5711 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 13.3995 -1.6740 0.0000 O 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 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 8.1495 -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 10.3995 -4.2721 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 8.1495 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 5.8995 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 3.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3995 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3996 -6.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 4.8212 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 3.5221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.2231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3995 -4.2720 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 4 5 1 0 0 0 0 4 29 1 1 0 0 0 5 6 1 0 0 0 0 6 28 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 35 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 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 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 27 30 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 M END > 761385 > June 2016 > NCI/DIS 2D > 956697-53-3 > C26H26F3N3O3 > 485.50 > Sonidegib > LDE-225 > LDE225 > Odomzo > D3582 > N-[6-[(2R,6S)-2,6-Dimethyl-4-morphlinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide $$$$ 761388 CML DOM 11141710222D 36 38 0 0 0 0 0 0 0 0999 V2000 -14.4096 -9.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8115 -9.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7086 -5.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7086 -7.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8115 -4.9846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8115 -3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4096 -3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5125 -5.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5125 -7.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1106 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1106 -10.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -7.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -7.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -5.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -6.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -5.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -8.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2135 -4.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 -6.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9144 -7.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 -6.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 -4.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9144 -4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -7.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5125 -4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4096 -4.9846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4096 -7.9846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -3.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -6.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -3.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8115 -7.9846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 32 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 36 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 34 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 30 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 > 761388 > June 2016 > NCI/DIS 2D > 110078-46-1 > C28H54N8 > 502.78 > Plerixafor > API0005282 > A-1905 $$$$ 761431 CML DOM 11141710222D 33 36 0 0 0 0 0 0 0 0999 V2000 -13.6976 -5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6976 -6.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3985 -7.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3985 -4.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7912 -6.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6729 -5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0995 -5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0995 -6.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9966 -4.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9966 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2956 -2.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5947 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5947 -4.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2956 -5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8937 -2.4933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.6729 -7.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2094 -3.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2131 -2.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7422 -3.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 -4.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 -4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8077 -2.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2786 -1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2823 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2020 -5.8326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -4.8970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -6.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -8.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -3.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -4.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -5.2089 0.0000 N 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 9 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 4 7 2 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 17 1 0 0 0 0 7 8 1 0 0 0 0 8 16 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 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 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 33 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 27 28 1 0 0 0 0 27 31 2 0 0 0 0 27 32 2 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 M END > 761431 > June 2016 > NCI/DIS 2D > C23H18ClF2N3O3S > 489.92 > vemurafenib > Zelboraf > PLX4032 > RG7204 $$$$ 761432 CML DOM 11141710222D 61 66 0 0 0 0 0 0 0 0999 V2000 18.8227 5.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8227 3.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1217 2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4207 3.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1217 5.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7620 6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2620 6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7620 2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8131 2.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2013 3.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7524 3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3035 2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 3.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 3.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6311 5.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 4.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1216 6.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5704 6.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9587 7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8980 8.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4491 8.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 7.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 5.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 4.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 6.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 5.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1708 2.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8717 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0610 1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0184 2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3360 7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4228 0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9357 0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7475 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6416 -2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9663 -3.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3968 -4.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5028 -3.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1781 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3360 1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 7.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 5.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2620 4.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7013 3.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1217 7.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4208 8.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0185 6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6880 7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2008 7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4058 2.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 4.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4207 5.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1407 4.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2620 2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2013 5.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0129 5.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6950 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1893 0.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8346 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4578 1.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 7.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 1 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 30 1 6 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 28 3 1 1 0 0 0 3 29 1 6 0 0 0 4 27 1 1 0 0 0 4 52 1 0 0 0 0 5 45 1 1 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 6 31 2 0 0 0 0 7 48 1 1 0 0 0 7 55 1 0 0 0 0 8 40 1 6 0 0 0 8 54 1 0 0 0 0 9 54 1 0 0 0 0 9 11 1 0 0 0 0 10 43 1 1 0 0 0 10 44 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 6 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 50 1 6 0 0 0 16 17 1 1 0 0 0 16 51 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 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 29 57 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 40 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 45 46 1 0 0 0 0 48 49 1 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 54 60 1 1 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 M END > 761432 > June 2016 > NCI/DIS 2D > 183133-96-2 > C45H57NO14 > 835.93 > Cabazitaxel > JEVTANA > XRP6258 $$$$ 761910 CML DOM 11141710222D 33 37 0 0 0 0 0 0 0 0999 V2000 -8.7840 -5.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0830 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0830 -8.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7840 -8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4849 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4849 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4721 -10.4047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9803 -10.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3702 -9.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -8.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 -9.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -9.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -8.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -7.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 -7.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -7.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -6.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -6.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -4.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -3.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -3.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -5.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 -5.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4758 -11.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0123 -12.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0160 -14.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4832 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9467 -12.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9430 -11.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4139 -12.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8775 -10.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4176 -13.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8848 -12.8133 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 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 1 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 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 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 29 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 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 761910 > June 2016 > NCI/DIS 2D > 936563-96-1 > C25H24N6O2 > 440.50 > KIN0000174 > PCI-32765 > Ibrutinib > (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one $$$$ 763932 CML DOM 11141710222D 33 35 0 0 0 0 0 0 0 0999 V2000 3.3481 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.2500 0.0000 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 2.0490 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1423 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 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 12.4413 2.2500 0.0000 F 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 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 20.2356 2.2500 0.0000 Cl 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 20.2356 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4856 6.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.9856 3.9509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21.5346 6.0000 0.0000 F 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 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 17.6375 5.2500 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 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 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 9 33 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 13 17 1 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 18 19 2 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 31 2 0 0 0 0 21 24 1 0 0 0 0 21 32 2 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 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 763932 > June 2016 > NCI/DIS 2D > 755037-03-7 > C21H15ClF4N4O3 > 482.82 > Regorafenib > BAY 73-4506 > A-1112 $$$$ 764040 CML DOM 11141710222D 36 41 0 0 0 0 0 0 0 0999 V2000 -11.2272 -9.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 -10.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9282 -11.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 -10.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 -9.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9282 -8.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5355 -9.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6538 -11.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 -11.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0311 -10.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0311 -9.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 -8.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0273 -9.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6374 -11.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7557 -12.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2639 -12.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9282 -12.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1292 -11.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -11.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -12.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -8.3038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -9.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -8.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -6.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -6.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -6.0538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -6.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -4.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9640 -7.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8924 -7.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6210 -11.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6538 -8.5903 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 36 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 34 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 7 36 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 21 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 35 3 0 0 0 0 19 20 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 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 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 32 1 0 0 0 0 M END > 764040 > June 2016 > NCI/DIS 2D > 1256580-46-7 > C30H34N4O2 > 482.62 > Alectinib > CH-5424802 > CH5424802 > CT-CH542 $$$$ 764134 CML DOM 11141710222D 35 38 0 0 0 0 0 0 0 0999 V2000 3.7500 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2452 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 5.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8692 5.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6192 4.2546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6155 3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9274 1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3540 1.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6658 -0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5511 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8127 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0924 -0.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4793 6.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9711 7.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5976 8.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0894 8.2943 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 31 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 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 32 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 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > 764134 > June 2016 > NCI/DIS 2D > 1195768-06-9 > C23H20F3N5O2S2.CH3SO3H > 615.67 > Dabrafenib Mesylate > GSK2118436B > Tafinlar > CT-DABR $$$$ 765694 CML DOM 11141710222D 36 39 0 0 0 0 0 0 0 0999 V2000 8.0688 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 7.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 7.7745 0.0000 O 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 7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 7.7745 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 6.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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 13.2649 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 12.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 15.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 14.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 15.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9659 15.2745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 12.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4611 13.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 10.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5640 10.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 11.5245 0.0000 N 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 11.9659 12.2745 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 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 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 18 35 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 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 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 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 3 0 0 0 0 M END > 765694 > June 2016 > NCI/DIS 2D > 380843-75-4 > C26H29Cl2N5O3 > 530.45 > Bosutinib > PZ0192 > B18771 > 4-(2,4-Dichloro-5-methoxyphenylamino)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinoline-3-carbonitrile $$$$ 766270 CML DOM 11141710222D 61 68 0 0 0 0 0 0 0 0999 V2000 -13.9185 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9185 -9.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6195 -9.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3205 -9.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3205 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6195 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6195 -5.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2176 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2176 -5.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8157 -6.8740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -17.0657 -5.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1147 -6.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -9.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -11.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -12.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4233 -11.3740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4233 -9.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -9.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3205 -4.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -4.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7224 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0214 -2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3205 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5657 -8.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0657 -8.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8157 -9.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0656 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5656 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8157 -9.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 -12.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -11.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -12.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -11.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -9.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -9.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -9.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2178 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7096 -0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3156 -12.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0656 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.3157 -9.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0657 -8.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5657 -8.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.3157 -9.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5657 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -8.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -13.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -14.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -15.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -16.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -15.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -14.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -18.1240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -20.8156 -12.0702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.5166 -7.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6077 -2.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8156 -12.0702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -16.3156 -12.0702 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -18.5656 -13.3692 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 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 6 7 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 57 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 10 57 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 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 58 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 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 56 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 31 32 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 33 49 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 48 1 0 0 0 0 35 47 1 0 0 0 0 36 37 1 0 0 0 0 38 39 2 0 0 0 0 38 58 1 0 0 0 0 40 41 1 0 0 0 0 40 56 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 49 50 2 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 53 54 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 M CHG 2 59 1 60 -1 M END > 766270 > June 2016 > NCI/DIS 2D > 1257044-40-8 > C45H50ClN7O7S > 868.44 > Venetoclax > Venclexta > ABT-199 > A-1231 > 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl]piperazin-1-yl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide $$$$ 768068 CML DOM 11141710222D 30 33 0 0 0 0 0 0 0 0999 V2000 -9.1262 -11.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1262 -12.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8272 -13.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -12.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -11.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8272 -10.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4252 -13.3878 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -7.8272 -8.8878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -11.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -12.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -13.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -12.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -11.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -10.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 -13.3878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -14.8878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -8.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -8.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -8.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -8.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -7.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -6.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -5.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -5.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -3.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 -10.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -4.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -7.4654 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 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 28 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 16 1 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 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 1 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 29 1 0 0 0 0 M END > 768068 > June 2016 > NCI/DIS 2D > 934660-93-2 > C21H21F3IN3O2 > 531.31 > Cobimetinib > GDC-0973 > GDC0973 > A-1180 $$$$ 775351 CML DOM 11141710222D 20 22 0 0 0 0 0 0 0 0999 V2000 -11.6563 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -2.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -1.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -6.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3573 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 775351 > June 2016 > NCI/DIS 2D > 19171-19-8 > C13H11N3O4 > 273.24 > Pomalidomide > A3476 > 4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione $$$$ 776422 CML DOM 11141710222D 38 41 0 0 0 0 0 0 0 0999 V2000 -7.4192 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -9.6495 0.0000 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 -7.3995 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 -8.7183 -7.3995 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 -11.3163 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -5.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -7.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -8.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -9.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -10.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -9.6495 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 1.6741 -7.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -8.6986 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 0.9241 -6.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -8.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -9.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4192 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -12.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -14.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 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 31 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 6 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 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 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 37 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 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 26 30 1 0 0 0 0 26 29 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 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 M END > 776422 > June 2016 > NCI/DIS 2D > 1032900-25-6 > C28H36ClN5O3S > 558.14 $$$$ 778909 CML DOM 11141710222D 32 36 0 0 0 0 0 0 0 0999 V2000 -4.3503 -13.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -15.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -15.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -13.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -12.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -11.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -10.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -9.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -8.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -9.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -10.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -6.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -3.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -4.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -6.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -4.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -7.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -9.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -10.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -9.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -8.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -3.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -6.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -6.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -15.7851 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 32 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 31 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 31 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 20 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 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 26 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END > 778909 > June 2016 > NCI/DIS 2D > 1211441-98-3 > C23H30N8O > 434.54 > LEE-011 > A-1277 > N,N-Dimethyl 7-cyclopentyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide $$$$ 779217 CML DOM 11141710222D 37 40 0 0 0 0 0 0 0 0999 V2000 -13.9999 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2990 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2990 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9999 -5.4281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7009 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7009 -3.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1028 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8038 -5.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8038 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1028 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1028 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4019 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1028 1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8038 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8038 -6.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 -2.4281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -5.4281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9999 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7864 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2500 1.3802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.7499 1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2135 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7537 2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2209 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6844 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6807 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4019 -5.4281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8038 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3683 2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 -7.6781 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 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 31 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 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 15 16 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 33 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 M END > 779217 > June 2016 > NCI/DIS 2D > 1421373-65-0 > C28H33N7O2 > 499.61 > Osimertinib > AZD-9291 > AZD9291 > N-{2-[(2-Dimethylaminoethyl)methylamino]-4-methoxy-5-[4-(1-methyl-1H-indol-3-yl)-pyrimidin-2-ylamino]phenyl}acrylamide > 2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]- $$$$ 788948 CML DOM 11141710222D 26 27 0 0 0 0 0 0 0 0999 V2000 6.8851 8.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2767 10.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 9.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 8.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 7.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3519 8.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8137 7.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 5.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2703 4.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 6.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 7.9127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 6.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 5.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 6.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 6.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 10.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 11.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 12.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 12.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0283 11.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5283 11.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2799 12.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 8.1876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2767 10.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 2 3 1 0 0 0 0 2 22 1 6 0 0 0 3 4 1 0 0 0 0 3 18 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 M END > 788948 > June 2016 > NCI/DIS 2D > 4105-38-8 > C15H18N2O9 > 370.31 > Uridine triacetate > Uridine, 2,3,5-triacetate > (2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate $$$$