740 CML DOM 04181707382D 33 35 0 0 0 0 0 0 0 0999 V2000 5.4323 3.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 0.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0304 3.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3295 1.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3295 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0304 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8571 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5580 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2590 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -3.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 1.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 -1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6285 3.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0304 -1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2590 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5580 -4.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 -4.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1561 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4551 -1.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1561 0.4545 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 19 18 1 6 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 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-(+)- $$$$ 750 CML DOM 04181707382D 14 13 0 0 0 0 0 0 0 0999 V2000 -4.5386 -0.4624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -1.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 0.4624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -0.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > 750 > June 2016 > NCI/DIS 2D > 55-98-1 > C6H14O6S2 > 246 > Busulfan > Myleran > Busulfex > 1,4-Dimethylsulfonoxybutane > 1,4-Butanediol dimethylsulfonate > GT 41 > X 149 > Mablin > NSC-750 > NSC 750 > Mileran > MYLERAN > GT 2041 > G.T. 41 > CB 2041 > Mielosan > Misulban > Mitostan > AN 33501 > Myelosan > Buzulfan > Mielucin > Mylecytan > Busulphan > C.B. 2041 > Mielevcin > Milecitan > NCI-C01592 > 2041 C. B. > Citosulfan > Leucosulfan > Myeloleukon > Sulphabutin > NSC-750sulphabutin > 1,4-Dimesyloxybutane > 1,4-Dimethanesulfonoxybutane > 1,4-Dimethylsulfonyloxybutane > 1,4-Dimethanesulfonyloxybutane > 1,4-Bis[methanesulfonoxy]butane > 1,4-Bis(methanesulfonyloxy)butane > 1,4-Butanediol dimethanesulfonate > Tetramethylene dimethane sulfonate > Tetramethylene bis[methanesulfonate] > Methanesulfonic acid, tetramethylene ester > WLN: WS1&O4OSW1 > 1,4-Butanediol, dimethanesulfonate > 1,4-Butanediol, dimethanesulfonate > Sulfabutin $$$$ 752 CML DOM 04181707382D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.1461 -0.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 -1.7394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 2.5403 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 -3.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 3.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 1.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -0.6247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -2.5423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 M END > 752 > June 2016 > NCI/DIS 2D > 154-42-7 > C5H5N5S > 167 > Thioguanine > 6-Thioguanine > Lanvis > Tioguanine > 6-Mercaptoguanine > 2-Aminopurine-6-thiol > 2-Amino-6-mercaptopurine > Tioguanin > TG > 2-Amino-6-purinethiol > X 27 > 6-Mercapto-2-aminopurine > Purine-6-thiol, 2-amino- > BW 5071 > 2-Aminopurine-6(1H)-thione > Tabloid > 2-Amino 6MP > Thioguanine > Wellcome U3B > 6-THIOGUANINE > NSC 752 > 2-Aminopurin-6-thiol > WLN: T56 BNM FYM INJ FUS HZ > 6H-Purine-6-thione, 2-amino-1,7-dihydro- > Purine-6(1H)-thione, 2-amino- > Thioguanine > Guanine, thio- $$$$ 755 CML DOM 04181707382D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.3699 -0.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 2.3285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -1.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -3.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 1.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 2.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 -0.8365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 755 > June 2016 > NCI/DIS 2D > 50-44-2 > C5H4N4S > 152 > Mercaptopurine > 6-Purinethiol > 6-Mercaptopurine > 6-Thiopurine > Purinethol > 6-MP > 3H-Purine-6-thiol > Purine, 6-mercapto- > 7-Mercapto-1,3,4,6-tetrazaindene > Ismipur > MP > Leukeran > Leukerin > Leupurin > Purine-6-thiol, monohydrate > Mercapurin > Purimethol > Mercaleukin > Mern > 6-Thioxopurine > U-4748 > 6-Mercaptopurin > NCI-C04886 > 6 MP > Puri-Nethol > Mercaleukim > NSC 755 > WLN: T56 BM DN FN HNJ ISH > 6-MERCAPTOPURINE > 6H-Purine-6-thione, 1,7-dihydro- > Purine-6-thiol > Purinethiol > Hypoxanthine, thio- $$$$ 762 CML DOM 04181707382D 9 7 0 0 0 0 0 0 0 0999 V2000 -3.8971 -0.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8333 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 $$$$ 1390 CML DOM 04181707382D 12 13 0 0 0 0 0 0 0 0999 V2000 -3.4022 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 1.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 2.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 -1.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 3 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 1390 > June 2016 > NCI/DIS 2D > 315-30-0 > C5H4N4O > 136 > Allopurinol > Lopurin > 4-HPP > HPP > 4-Hydroxypyrazolo[3,4-d]pyrimidine > 4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine > 1H-Pyrazolo[3,4-d]pyrimidin-4-ol > Uripurinol > 4-Hydroxy-3,4-pyrazolopyrimidine > 4-Hydroxypyrazolyl[3,4-d]pyrimidine > 4'-Hydroxypyrazolol[3,4-d]pyrimidine > B. W. 56-158 > BW 56-158 > BW 56158 > Zyloprim > Gotax > Urbol > Geapur > Urosin > Apurol > Urolit > Anzief > Foligan > Milurit > Allopur > Uriprim > Progout > Zyloric > Ailural > Embarin > Xanturat > Uricemil > Bleminol > Bloxanth > Atisuril > Alositol > Ketobun-A > Epidropal > Anoprolin > Allopurinol(I) > WLN: T56 BMN GN INJ FQ > 1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one > 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro- > 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro- $$$$ 3053 CML DOM 04181707382D 90 96 0 0 0 0 0 0 0 0999 V2000 -1.2999 -5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 3.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6556 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2655 3.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0132 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -6.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -6.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9514 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6076 -4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0490 -3.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4644 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 -0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -4.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5197 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -5.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 -3.4367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5002 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 -3.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4742 1.6932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -6.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5620 -5.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9416 -0.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 1.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0230 -0.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -5.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 -6.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 -2.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -7.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -7.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -3.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5978 -6.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1564 -7.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0588 -2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 2.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0230 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -3.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -0.9725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 7.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 6.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2338 0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 2.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0110 5.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 7.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 4.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2715 3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1601 6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 6.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 5.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 4.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 8.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 8.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -0.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 5.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6811 3.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 2.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7925 0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5697 5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8996 7.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 2.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 -0.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 2.2808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 -1.1867 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 17 4 1 6 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 0 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 59 54 1 1 0 0 0 55 73 1 0 0 0 0 56 63 1 0 0 0 0 56 71 1 0 0 0 0 57 70 1 0 0 0 0 58 60 1 0 0 0 0 58 80 1 0 0 0 0 58 81 1 1 0 0 0 59 64 1 0 0 0 0 59 73 1 0 0 0 0 60 65 1 0 0 0 0 60 90 1 6 0 0 0 61 66 1 0 0 0 0 61 68 1 6 0 0 0 61 89 1 0 0 0 0 62 67 1 0 0 0 0 62 69 1 1 0 0 0 62 72 1 0 0 0 0 63 72 1 0 0 0 0 63 74 2 0 0 0 0 64 71 1 0 0 0 0 64 75 2 0 0 0 0 65 76 2 0 0 0 0 65 89 1 0 0 0 0 66 73 1 0 0 0 0 66 77 2 0 0 0 0 67 78 2 0 0 0 0 67 80 1 0 0 0 0 68 85 1 0 0 0 0 68 86 1 0 0 0 0 69 82 1 0 0 0 0 69 83 1 0 0 0 0 70 79 2 0 0 0 0 70 90 1 0 0 0 0 71 87 1 0 0 0 0 72 84 1 0 0 0 0 M END > 3053 > 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 04181707382D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2051 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 0.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 0.1579 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 3.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 4.6579 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2901 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5891 -2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2901 0.1579 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 04181707382D 11 13 0 0 0 0 0 0 0 0999 V2000 -1.0445 1.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 0.4408 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 1.7398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -0.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -1.6083 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)- $$$$ 8806 CML DOM 04181707382D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.4665 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 0.4400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 4.9400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -3.8591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 8806 > June 2016 > NCI/DIS 2D > 3223-07-2 > C13H18Cl2N2O2.ClH > 342 > Melphalan > Alkeran > Phenylalanine mustard hydrochloride > Melphalan hydrochloride > L-PAM > Alanine Nitrogen Mustard > L-Phenylalanine Mustard hydrochloride > L-Sarcolysine hydrochloride > L-Alanine, 3-(p-[bis(2-chloroethyl)amino]phenyl)-, hydrochloride > CB 3025 > SK 15673 > Melfalan > MELPHALAN > WLN: QVYZ1R DN2G2G &GH > L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-, monohydrochloride > Alanine, 3-[p-[bis(2-chloroethyl)amino]phenyl]-, monohydrochloride, L- $$$$ 9706 CML DOM 04181707382D 15 18 0 0 0 0 0 0 0 0999 V2000 -2.5980 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.2991 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)- $$$$ 13875 CML DOM 04181707382D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 13875 > June 2016 > NCI/DIS 2D > 645-05-6 > C9H18N6 > 210 > Altretamine > Hexalen > Hemel > Hexamethylmelamine > 2,4,6-Tris(dimethylamino)-s-triazine > s-Triazine, 2,4,6-tris(dimethylamino)- > 2,4,6-Tris(dimethylamino)-1,3,5-triazine > Hexastat > ENT 50852 > NSC 13875 > HXM > HTM > HMM > NC 195 > NCI-C50259 > HEXAMETHYLMELAMINE > WLN: T6N CN ENJ BN1&1 DN1&1 FN1&1 > 1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexamethyl- > Melamine, hexamethyl- $$$$ 18509 CML DOM 04181707382D 10 8 0 0 0 0 0 0 0 0999 V2000 -1.1692 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -3.0750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 18509 > June 2016 > NCI/DIS 2D > 5451-09-2 > C5H9NO3.ClH > 168 > Aminolevulinic acid hydrochloride > Levulan > Aminolevulinic acid > 5-Aminolevulinate hydrochloride > .delta.-Aminolevulinic acid hydrochloride > Pentanoic acid, 5-amino-4-oxo-, hydrochloride > Levulinic acid, 5-amino-, hydrochloride $$$$ 19893 CML DOM 04181707382D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.8343 -1.3636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 1.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 3.1364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -2.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -0.6136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -1.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 1.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > 19893 > June 2016 > NCI/DIS 2D > 51-21-8 > C4H3FN2O2 > 130 > Fluorouracil > Efudex > 5-FU > 5-Fluorouracil > Adrucil > 5-Fluoro-2,4-pyrimidinedione > 5-Fluoropyrimidine-2,4-dione > 5-Fluoro-2,4(1H,3H)-pyrimidinedione > Uracil, 5-fluoro- > Effluderm (free base) > FU > Fluoroblastin > 5-Ftouracyl > Fluoroplex > Timazin > Fluracil > Carzonal > Kecimeton > Ro 2-9757 > FLUOROURACIL > Ulup > 5-Fu > Fluri > Arumel > Fluril > Efudix > U-8953 > NSC-19893 > NSC 19893 > WLN: T6MVMVJ EF > 2,4(1H,3H)-Pyrimidinedione, 5-fluoro- > Uracil, 5-fluoro- > Uracil, 5-fluoro- $$$$ 24559 CML DOM 04181707382D 77 84 0 0 0 0 0 0 0 0999 V2000 -5.9247 -1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -3.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -3.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 -3.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5382 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 2.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 3.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -1.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -1.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2395 2.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2237 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -3.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 -4.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 -5.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 -6.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -5.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -3.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -7.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8739 -7.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0229 -8.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -9.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -10.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 -9.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6115 0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8719 1.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2815 2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4306 1.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1701 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7605 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5385 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8376 2.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1366 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1366 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8376 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5385 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1366 9.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1366 11.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4356 11.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7347 11.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7347 9.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4356 8.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8375 8.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4356 10.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4356 13.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4357 2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4356 -0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9297 -1.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -6.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4325 -7.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5420 3.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0210 0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0337 11.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -7.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9115 -10.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8401 1.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3192 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 6 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 6 0 0 0 18 19 1 0 0 0 0 18 26 1 1 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 1 0 0 0 21 23 1 1 0 0 0 21 24 1 0 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 $$$$ 25154 CML DOM 04181707382D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4951 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 25154 > June 2016 > NCI/DIS 2D > 54-91-1 > C10H16Br2N2O2 > 356 > Pipobroman > Amedel > Vercyte > 1,4-Bis(3-bromopropionyl)piperazine > N,N'-Bis(3-bromopropionyl)piperazine > A 1803 > A-8103 > NSC-25154 > WLN: T6N DNTJ AV2E DV2E > Piperazine, 1,4-bis(3-bromo-1-oxopropyl)- > Piperazine, 1,4-bis(3-bromopropionyl)- $$$$ 26271 CML DOM 04181707382D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4261 0.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 3.9376 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 0.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 0.0171 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -0.9760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -1.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -2.2881 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 04181707382D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.6283 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 1.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 3.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -2.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -3.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -4.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -5.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 1.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 -1.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 4.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 6 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 1 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 1 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 M END > 26980 > 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) $$$$ 27640 CML DOM 04181707382D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.5380 3.8127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -1.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 5.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 0.8127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 0.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 3.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 3.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -4.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 3.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -4.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -5.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 27640 > June 2016 > NCI/DIS 2D > 50-91-9 > C9H11FN2O5 > 246 > Floxuridine > FUDR > 5-FUDR > FdUrd > 5-Fluorodeoxyuridine > 5-Fluoro-2'-deoxyuridine > Fluorodeoxyuridine > Deoxyfluorouridine > 2'-Deoxy-5-fluorouridine > Fluoruridine deoxyribose > 5-Fluorouracil deoxyriboside > Uridine, 2'-deoxy-5'-fluoro- > 5-Fluorouracil 2'-deoxyriboside > 1.beta.-D-2'-Deoxyribofuranosyl-5-flurouracil > Floxuridin > Ro 5-0360 > FDUR > NSC-27640 > NSC 27640 > WLN: T6NVMVJ EF A- ET5OTJ B1Q CQ > Uridine, 2'-deoxy-5-fluoro- > Uridine, 2'-deoxy-5-fluoro- $$$$ 32065 CML DOM 04181707382D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.5196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 3 4 1 0 0 0 0 M END > 32065 > June 2016 > NCI/DIS 2D > 127-07-1 > CH4N2O2 > 76 > Hydroxyurea > Hydroxycarbamide > Hydrea > Hydroxylamine, N-carbamoyl- > Hydroxylamine, N-(aminocarbonyl)- > N-Carbamoylhydroxylamine > N-Hydroxyurea > Hydroxyurea(d4) > Carbamoyl oxime > Hydroxyurea (D4) > Hydroxycarbamine > Carbamyl hydroxamate > Carbamohydroximic acid > Carbamohydroxamic acid > Carbamohydroxyamic acid > Onco-carbide > Biosupressin > HU > Hydura > Hidrix > Litalir > SQ 1089 > Litaler > Hydreia > Oxyurea > Hydurea > SK 22591 > NCI-C04831 > NSC 32065 > HYDROXYUREA > Hydroxyurea > Hydroxylurea > WLN: ZVMQ > Urea, hydroxy- > Urea, hydroxy- $$$$ 34462 CML DOM 04181707382D 15 15 0 0 0 0 0 0 0 0999 V2000 -5.1000 -0.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 2.4249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.7713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 1.1258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -1.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 34462 > June 2016 > NCI/DIS 2D > 66-75-1 > C8H11Cl2N3O2 > 252 > Uracil mustard > Uramustine > Uracil nitrogen mustard > Aminouracil mustard > 5-[Di(2-chloroethyl)amino]uracil > Nordopan > 5-[Bis(2-chloroethyl)amino]uracil > Uramustin > 5-[Di(.beta.-chloroethyl)amino]uracil > 2,6-Dihydroxy-5-bis[2-chloroethyl]aminopyrimidine > 5-[Bis(2-chlorethyl)amino]-2,4(1H,3H)pyrimidinedione > U 8344 > U-8344 > CB-4835 > SK-19849 > ENT 50439 > Uracillost > Uracilmostaza > Demethyldopan > Desmethyldopan > Chlorethaminacil > NSC-34462 > NCI-C04820 > URACIL NITROGEN MUSTARD > WLN: T6MVMVJ EN2G2G > 2,4(1H,3H)-Pyrimidinedione, 5-[bis(2-chloroethyl)amino]- > Uracil, 5-[bis(2-chloroethyl)amino]- $$$$ 38721 CML DOM 04181707382D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2886 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 38721 > June 2016 > NCI/DIS 2D > 53-19-0 > C14H10Cl4 > 320 > Mitotane > Lysodren > o,p'-DDD > 2,4'-Dichlorodiphenyldichloroethane > o,p'-Dichlorodiphenyldichloroethane > Chloditan > Mitotan > o,p'-TDE > 2,4'-DDD > (o,p)-DDD > 1,1-Dichloro-2,2-bis(2,4'-dichlorophenyl)ethane > 2-(o-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane > 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane > 2,2-Bis(2-chlorophenyl-4-chlorophenyl)-1,1-dichloroethane > Ethane, 2-(o-chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloro- > CB 313 > Chlodithan > Khlodithan > Chlodithane > NSC-38721 > NCI-C04933 > WLN: GYGYR BG&R DG > Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]- > Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)- $$$$ 45388 CML DOM 04181707382D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.0285 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -2.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 0.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 0.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 1.7793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 0.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 45388 > 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)- $$$$ 45923 CML DOM 04181707382D 16 18 0 0 0 0 0 0 0 0999 V2000 1.9464 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 1.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -2.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -3.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 15 2 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 M END > 45923 > June 2016 > NCI/DIS 2D > 298-81-7 > C12H8O4 > 216 > Methoxsalen > 8-MOP > Methoxa-Dome > 8-Methoxypsoralen > Oxsoralen > 8-Methoxy-2',3',6,7-furocoumarin > 8-Methoxypsoralene > Puvalen > Ammodin > Oxoralen > Ammoidin > Meloxine > Meladoxen > Meladinine > Methoxalen > Xanthotoxin > Oxypsoralen > Xanthotoxine > 8-Methoxy-4',5',6,7-furocoumarin > New-Meladinin > 8-Methoxy(furano-3'.2':6.7-coumarin) > 8-Methoxy-[furano-3'.2':6.7-coumarin] > 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone > 8-MP > NCI-C55903 > WLN: T C566 DO LVOJ BO1 > XANTHOTOXIN > 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy- > 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy- > Meladinin $$$$ 49842 CML DOM 04181707382D 67 74 0 0 0 0 0 0 0 0999 V2000 -0.6873 1.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -0.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -4.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 5.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -5.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -0.1836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -3.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 5.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 3.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 5.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 4.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 2.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 3.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 4.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 5.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 4.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -1.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -2.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -1.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -2.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 -3.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 -3.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -4.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -3.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 3.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 -2.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 -4.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 -5.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -5.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4293 5.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3611 6.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 6.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -4.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7478 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -3.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -2.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 5.5514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 5.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 7.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 5.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 4.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -1.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 0.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -5.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -5.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -8.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -8.6621 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 11 10 1 1 0 0 0 11 41 1 0 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 04181707382D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.4731 -0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 1.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 3.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 3.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -4.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -3.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -4.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -1.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 5.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 1.2316 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 63878 > 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 04181707382D 19 21 0 0 0 0 0 0 0 0999 V2000 -4.9724 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9724 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 0.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 2.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -2.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -2.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 0.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -1.1623 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 04181707382D 67 74 0 0 0 0 0 0 0 0999 V2000 0.1252 -4.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4653 3.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -5.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 0.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -2.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8313 2.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9150 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 2.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 4.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 4.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 3.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 4.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 6.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 7.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 5.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 7.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 6.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 -1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -3.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -3.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -1.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -4.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 -2.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -5.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4672 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9511 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3800 1.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 -4.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9261 -4.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 -5.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 -2.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 4.7670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5406 4.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9915 6.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 5.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 3.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -5.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 -5.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -6.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -7.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 1.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 0.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 3.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 3.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -5.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -5.8009 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 9 8 1 1 0 0 0 9 39 1 0 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 04181707382D 31 34 0 0 0 0 0 0 0 0999 V2000 -3.5247 -6.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -2.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 0.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 2.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 1.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -0.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -2.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -3.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -5.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -4.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 4.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 3.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 5.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 4.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 4.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 5.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 2.7807 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 0 0 0 0 5 28 1 6 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 $$$$ 75520 CML DOM 04181707382D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0017 0.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 4.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 0.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -6.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -4.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -4.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 2.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 4.5023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 1.9043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 3.9533 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 75520 > June 2016 > NCI/DIS 2D > 70-00-8 > C10H11F3N2O5 > 296 > Trifluridine > F3T > TFDU > F3TDR > F3DThd > Viroptic > TRIFLURIDINE > Trifluorothymidine > Trifluoromethyldeoxyuridine > 5-(Trifluoromethyl)deoxyuridine > 5-Trifluoromethyl-2-deoxyuridine > 2'-Deoxy-5-trifluoromethyluridine > 5-(Trifluoromethyl)-2'-deoxyuridine > 2'-Deoxy-5-(trifluoromethyl)uridine > Uridine, 2'-deoxy-5-(trifluoromethyl)- > 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-.beta.-D-ribofuranosyl)-5-(trifluoromethyl)- > Thymidine, .alpha.,.alpha.,.alpha.-trifluoro- > Thymidine, .alpha.,.alpha.,.alpha.-trifluoro- $$$$ 77213 CML DOM 04181707382D 17 16 0 0 0 0 0 0 0 0999 V2000 1.3235 1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 -1.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5735 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 -1.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 -1.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 1.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -2.7108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 77213 > June 2016 > NCI/DIS 2D > 366-70-1 > C12H19N3O.ClH > 258 > Procarbazine hydrochloride > Procarbazine > Matulane > PCB hydrochloride > Ibenzmethyzine hydrochloride > p-(N'-methylhydrazinomethyl)-N-isopropylbenzamide hydrochloride > MBH > Natulan > Nathulane > Natunalar > MIH hydrochloride > NCI-C01810 > Ro 4 6467/1 > WLN: 1Y1&MVR D1MM1 &GH > Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino) methyl]-, monohydrochloride > p-Toluamide, N-isopropyl-.alpha.-(2-methylhydrazino)-, monohydrochloride > Procarbazin $$$$ 79037 CML DOM 04181707382D 15 15 0 0 0 0 0 0 0 0999 V2000 -3.2043 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -0.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M END > 79037 > June 2016 > NCI/DIS 2D > 13010-47-4 > C9H16ClN3O2 > 234 > Lomustine > CeeNU > CCNU > N-(2-Chloroethyl)-N'-cyclohexyl-N-nitrosourea > Belustine > 1-(2-Chloroethyl)-3-cyclohexylnitrosourea > 1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea > 1-Nitrosourea, 1-(2-chloroethyl)-3-cyclohexyl- > Urea, 1-(2-chloroethyl)-3-cyclohexyl)-1-nitroso- > SRI 2200 > ICIG 1109 > Chloroethylcyclohexylnitrosourea > CiNu > CCNU > Cecenu > LOMUSTINE > NSC 79037 > NCI-C04740 > WLN: L6TJ AMVNNO&2G > Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso- > Urea, 1-(2-chloroethyl)-3-cyclohexyl-1-nitroso- $$$$ 82151 CML DOM 04181707382D 39 42 0 0 0 0 0 0 0 0999 V2000 -3.4713 -1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 4.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -3.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3684 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3684 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 -0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -4.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -3.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3684 -2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 -4.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 4.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 -1.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 3.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 1.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 -6.2340 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 $$$$ 85998 CML DOM 04181707382D 18 17 0 0 0 0 0 0 0 0999 V2000 -4.6910 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 1.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 3.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 6 0 0 0 3 4 1 0 0 0 0 3 10 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 1 0 0 0 5 13 1 1 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 M END > 85998 > June 2016 > NCI/DIS 2D > 18883-66-4 > C8H15N3O7 > 265 > Streptozocin > Zanosar > STZ > Streptozoticin > 2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose > D-Glucose, 2-deoxy-2-(3-methyl-3-nitrosoureido)- > D-Glucopyranose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- > 2-Deoxy-2-(3-methyl-3-nitrosoureido)-.alpha.(and.beta.)-D-glucopyranose > U-9889 > U 9889 > NSC 85998 > STREPTOZOCIN > STREPTOZOTOCIN, PURE > D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- > Glucopyranose, 2-deoxy-2-(3-methyl-3-nitrosoureido)-, D- > Streptozotocin $$$$ 92859 CML DOM 04181707382D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.2598 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.9000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.3500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 92859 > June 2016 > NCI/DIS 2D > 1327-53-3 > As2O3 > 198 > Arsenic trioxide > Trisenox > Arsenic oxide, As2O3 > Arsenic oxide (As2O3) $$$$ 102816 CML DOM 04181707382D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6582 2.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 0.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 0.5961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 0.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -2.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 2.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -0.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 102816 > June 2016 > NCI/DIS 2D > 320-67-2 > C8H12N4O5 > 244 > Azacitidine > Mylosar > Vidaza > Ladakamycin > 5-Azacytidine > Anitibiotic U 18496 > 5-AC > 5 AZC > 5-AZCR > Azacytidine, 5- > NCI-C01569 > AZACITIDINE > WLN: T6NVN ENJ DZ A- BT5OTJ CQ DQ E1Q > 1,3,5-Triazin-2(1H)-one, 4-amino-1-.beta.-D-ribofuranosyl- > s-Triazin-2(1H)-one, 4-amino-1-.beta.-D-ribofuranosyl- $$$$ 105014 CML DOM 04181707382D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.6452 -1.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -3.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -1.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 2.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 0.5289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 3.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 0.8154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 -4.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 0.5289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 5.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -4.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 105014 > June 2016 > NCI/DIS 2D > 4291-63-8 > C10H12ClN5O3 > 286 > Cladribine > Leustatin > Leustat > Adenosine, 2-chloro-2'-deoxy- > Cladibina > RWJ-26251 $$$$ 109724 CML DOM 04181707382D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.9428 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -0.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.4958 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -3.0488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -1.9131 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 2.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 1.2097 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 $$$$ 119875 CML DOM 04181707382D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0308 -1.0897 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 1.0897 1.0308 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.0308 1.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -1.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M CHG 3 1 -1 2 2 3 -1 M END > 119875 > June 2016 > NCI/DIS 2D > 15663-27-1 > Cl2H6N2Pt > 300 > Cisplatin > Plantinol AQ > Cis-DDP > CDDP > cis-Diaminedichloroplatinum > Platinol > cis Pt II > Platiblastin > DDP > CACP > DDPt > CPDD > CISPLATIN > CISPLATIN > NCI-C55776 > WLN: Z&2 PT-G2 > Platinum, diamminedichloro-, (SP-4-2)- > Platinum, diamminedichloro-, cis- $$$$ 122758 CML DOM 04181707382D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.6571 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 -2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2194 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 -0.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 1.9069 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 04181707382D 49 56 0 0 0 0 0 0 0 0999 V2000 -1.9952 -8.0921 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 -6.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 5.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -6.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -4.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -4.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -2.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -1.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 2.2397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -1.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 1.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -0.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 6.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 4.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 3.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 4.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 2.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -4.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -4.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -2.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -6.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -5.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 -8.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 7.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 7.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -3.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -3.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 7.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 4.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 3.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -7.6982 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 04181707382D 40 43 0 0 0 0 0 0 0 0999 V2000 -3.6095 -1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 4.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -4.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 3.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5066 1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5066 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -4.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 -1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5066 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 -4.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 -1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 4.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 -1.8613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 4.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 4.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -6.3614 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 04181707382D 110114 0 0 0 0 0 0 0 0999 V2000 -8.7711 6.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4721 5.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 3.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 3.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 4.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4721 4.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 6.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 4.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 4.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 5.4572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 6.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4721 1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4721 -0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 4.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -3.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -4.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -1.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -3.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 0.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 3.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5674 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 4.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4155 4.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6291 7.2898 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4155 6.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2020 7.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1655 8.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6655 8.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2474 11.3565 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7838 9.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 9.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 11.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 12.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 11.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 10.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 14.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 15.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 16.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 18.2291 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 2.1703 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 18.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 19.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -2.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -3.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 1.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 4.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 13.2873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -5.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -6.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -5.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -7.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -6.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -4.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -7.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -8.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -9.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 -10.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8787 -8.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -9.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -9.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -11.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 -12.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -15.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -13.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -12.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -13.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -16.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -16.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 -9.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -13.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -11.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -16.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 -13.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -16.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -14.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -13.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5209 10.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5209 8.9755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0209 8.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5209 7.4755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.0209 8.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1391 -7.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -1.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 0.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7711 -1.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 1 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 1 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16110 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 65 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 66 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 6 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 6 0 0 0 30108 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 1 0 0 0 32 61 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 1 0 0 0 37 68 1 0 0 0 0 38 42 2 0 0 0 0 38 69 1 0 0 0 0 39 41 1 6 0 0 0 39 62 1 0 0 0 0 39109 1 0 0 0 0 43 44 1 0 0 0 0 43 69 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 45 48 1 0 0 0 0 46 47 2 0 0 0 0 47 49 1 0 0 0 0 48 49 2 0 0 0 0 49 51 1 0 0 0 0 50 51 1 0 0 0 0 50 54 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 70 1 0 0 0 0 57 58 1 0 0 0 0 57 70 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 63 1 0 0 0 0 60 64 1 0 0 0 0 71 79 1 0 0 0 0 73 74 2 0 0 0 0 73 76 1 0 0 0 0 74 77 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 78 79 1 0 0 0 0 78 84 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 85 1 0 0 0 0 81 82 1 0 0 0 0 81 94 1 0 0 0 0 82 84 1 0 0 0 0 82 95 1 0 0 0 0 83 84 1 0 0 0 0 83107 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 89 1 0 0 0 0 87 91 1 0 0 0 0 88 91 1 0 0 0 0 88 97 1 0 0 0 0 88101 1 0 0 0 0 89 98 1 0 0 0 0 89101 1 0 0 0 0 90 91 1 0 0 0 0 90 96 1 0 0 0 0 92 93 2 0 0 0 0 92 99 1 0 0 0 0 92100 1 0 0 0 0 100101 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 103106 2 0 0 0 0 M CHG 2 60 1 105 -1 M END > 125066 > June 2016 > NCI/DIS 2D > 11056-06-7 > C55H84N20O21S2.C55H84N17O21S3 > 2841 > Bleomycin sulfate > Bleomycin > Blenoxane > BLM > Bleo > Bleocin $$$$ 125973 CML DOM 04181707382D 63 69 0 0 0 0 0 0 0 0999 V2000 1.8260 2.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 1.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 2.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 4.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 1.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 1.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7347 -1.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -1.2949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 -2.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 -1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 1.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 2.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2559 1.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 4.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 4.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 3.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 5.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 3.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -3.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 -3.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -4.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -3.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -2.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -5.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -6.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -7.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 -7.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 -5.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 3.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8643 4.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6685 6.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 6.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 5.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 4.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4574 -2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8432 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0332 -1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8375 -0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4516 0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 1.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 -2.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 3.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 1.6087 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 1 0 0 0 8 17 1 0 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 $$$$ 127716 CML DOM 04181707382D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.3719 1.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 3.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -1.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 1.0510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 3.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 4.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -2.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -2.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -5.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -3.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 5.5510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 M END > 127716 > June 2016 > NCI/DIS 2D > 2353-33-5 > C8H12N4O4 > 228 > Decitabine > Dacogen > 5-Aza-2'-deoxycytidine > 1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)- > s-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-.beta.-D-erythro-pentofuranosyl- $$$$ 138783 CML DOM 04181707382D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.6314 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.9193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -1.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 -2.7057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -4.9557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 2.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 4.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -2.3500 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 04181707382D 46 52 0 0 0 0 0 0 0 0999 V2000 -5.2224 -0.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 1.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -7.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -5.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -4.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -2.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 2.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -1.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 3.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 6.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 5.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 5.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 -0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -6.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -6.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -6.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 -5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -3.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 -6.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 6.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 5.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -7.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -4.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -2.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 8.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 6.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 5.7645 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 $$$$ 169780 CML DOM 04181707382D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.6115 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -0.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -3.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 2.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 2.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 4.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 2.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 M END > 169780 > June 2016 > NCI/DIS 2D > 24584-09-6 > C11H16N4O4 > 268 > Dexrazoxane > Zinecard > Totect > ICRF-187 > (+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane > Soluble ICRF (L-isosomer) > (S)-(+)-1,2-Bis(3,5-dioxopiperazin-1-yl)propane > ADR 529 > 2,6-Piperazinedione,4,4'-(1-methyl-1,2-ethanediyl)bis-, (S)- > 2,6-Piperazinedione,4,4'-[(1S)-1-methyl-1,2-ethanediyl]bis- > 2,6-Piperazinedione, 4,4'-propylenedi-, (+)- $$$$ 180973 CML DOM 04181707382D 41 42 0 0 0 0 0 0 0 0999 V2000 -2.9797 4.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 4.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -4.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -7.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3758 -7.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -3.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -3.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -4.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -3.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -3.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 4.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 5.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 6.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 5.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 4.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -3.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 4.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8768 3.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1759 4.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8768 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 M END > 180973 > 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) $$$$ 218321 CML DOM 04181707382D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0082 -4.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -2.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -3.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -5.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -5.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 1.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 4.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 5.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 3.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 3.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 6 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 M END > 218321 > June 2016 > NCI/DIS 2D > 53910-25-1 > C11H16N4O4 > 268 > Pentostatin > Nipent > 2'-Deoxycoformycin > 2'-DCF > CI-825 > Covidarabine > Co-Vidarabine > Deaminase inhibitor > Vira A deaminase inhibitor > Co-V > PD-ADI > CL 67310465 > Imidazo[4,5-d][1,3]diazepin-8-ol, 3-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,6,7,8- tetrahydro-, (R)- $$$$ 226080 CML DOM 04181707382D 65 68 0 0 0 0 0 0 0 0999 V2000 -8.7016 7.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7016 5.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4026 4.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1035 5.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1035 7.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4026 7.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0006 7.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0006 4.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2997 5.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8045 4.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8045 3.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1035 2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 3.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 1.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 4.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 5.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 5.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 5.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 5.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 6.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 5.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 7.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 7.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8966 4.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8469 5.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 3.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7441 2.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 -0.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 -1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8173 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9063 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5574 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -3.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -4.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 -5.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -5.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -6.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -6.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -8.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -9.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -9.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -7.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -6.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -7.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -7.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -7.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 -5.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 -3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3025 -2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1134 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2486 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -5.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5879 -8.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1252 4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -9.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3645 -9.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 6.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 6.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -8.4026 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 6 0 0 0 12 15 1 0 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 0 0 0 0 32 33 1 1 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 46 45 1 6 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 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 $$$$ 241240 CML DOM 04181707382D 17 18 0 0 0 0 0 0 0 0999 V2000 2.9267 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -0.5603 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 3.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -1.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -3.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -2.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 1.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 11 7 1 0 0 0 0 10 8 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 241240 > June 2016 > NCI/DIS 2D > 41575-94-4 > C6H12N2O4Pt > 371 > Carboplatin > Paraplatin > Paraplat > CBDCA > 1,1-Cyclobutanedicarboxylate diammine platinum(II) > cis-Diammine(1,1-cyclobutanedicarboxylato)platinum(II) > cis-(1,1-Cyclobutanedicarboxylato)diammineplatinum(II) > Platinum(II), (1,1-cyclobutanedicarboxylato)diammine-, cis- > Platinum, diamine(1,1-cyclobutanedicarboxylato(2-)-O,O')-, (SP-4-2)- > Platinum, diammine[1,1-cyclobutanedicarboxylato(2-)-O,O']-, (SP-4-2)- $$$$ 246131 CML DOM 04181707382D 51 55 0 0 0 0 0 0 0 0999 V2000 -5.6857 -2.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 3.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -4.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -2.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5829 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9848 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5829 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9848 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -5.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -4.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 -2.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5829 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -5.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -2.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 3.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -3.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 1.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 2.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 4.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 4.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 6.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 7.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 3.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 3.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -3.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 -4.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 -4.3146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6747 -2.3920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 -1.4955 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7704 7.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -2.4539 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 04181707382D 42 46 0 0 0 0 0 0 0 0999 V2000 1.5546 -1.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -2.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3046 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3046 -2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -2.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 3.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 4.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 1.4770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 2.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 4.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 2.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 -1.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 -2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4454 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4454 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1954 -2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 -2.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 2.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3046 2.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 1.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 4.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -2.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 13 1 0 0 0 0 23 13 2 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 17 2 0 0 0 0 27 20 1 0 0 0 0 28 23 1 0 0 0 0 29 24 2 0 0 0 0 30 24 1 0 0 0 0 31 28 2 0 0 0 0 32 28 1 0 0 0 0 33 30 2 0 0 0 0 34 32 2 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 14 10 1 0 0 0 0 20 12 1 0 0 0 0 23 16 1 0 0 0 0 32 30 1 0 0 0 0 36 35 2 0 0 0 0 27 37 1 0 0 0 0 22 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 18 41 1 0 0 0 0 15 42 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 04181707382D 40 43 0 0 0 0 0 0 0 0999 V2000 -7.8317 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8317 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5327 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5327 2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 4.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 0.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 -2.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 -3.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -4.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 -3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0966 -4.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5327 -1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8317 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 -1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 4.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 3.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 2.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 -4.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 -5.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 5.5273 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)- $$$$ 266046 CML DOM 04181707382D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8533 2.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -2.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 1.2136 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2432 -1.2135 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0559 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 1.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 0.0000 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 1.5202 -1.2135 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5202 1.2136 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9468 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 18 3 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 17 4 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 M CHG 5 3 1 4 1 7 2 8 -1 9 -1 M END > 266046 > June 2016 > NCI/DIS 2D > 61825-94-3 > C8H14N2O4Pt > 397 > Oxaliplatin > Eloxatin > Dacotin > Oxalatoplatin > Oxalatoplatinum > 1,2-Cyclohexanediamine, platinum complex, (1R-trans)- > 1-OHP > DACPLAT > RP 54780 > Platinum, [(1R,2R)-1,2-cyclohexanediamine-.kappa.N, .kappa.N'][ethanedioato(2-)-.kappa.O1,.kappa.O2]-,(SP-4-2)- $$$$ 279836 CML DOM 04181707382D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.2178 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7130 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7130 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -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 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 $$$$ 296961 CML DOM 04181707382D 12 11 0 0 0 0 0 0 0 0999 V2000 1.1250 -2.1651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -2.1651 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 3.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -3.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 296961 > June 2016 > NCI/DIS 2D > 20537-88-6 > C5H15N2O3PS > 214 > Amifostine > Ethyol > Ethiofos > Aminopropylaminoethyl thiophosphate > 2-(3-Aminopropylamino)ethyl thiophosphate > S-(2-(3-Aminopropylamino)ethyl) phosphorothioate > S-[2-(3-Aminopropylamino)ethyl] phosphorothioate > S-[2-[(3-Aminopropyl)amino]ethyl] dihydrogen phosphorothioate > SAPEP > WR 2721C > WR 2721 > AU-95722 > Gammaphos > Ethanethiol, 2-[(3-aminopropyl)amino]-, dihydrogen phosphate (ester) > Ethanethiol, S-[(3-aminopropyl)amino]-, dihydrogen phosphate- (ester) > Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl]ester > Phosphorothioic acid, S-[2-[(3-aminopropyl)amino]ethyl] ester $$$$ 312887 CML DOM 04181707382D 24 26 0 0 0 0 0 0 0 0999 V2000 5.5635 1.5373 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 3.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 1.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -0.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 3.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 2.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 2.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -1.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -3.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -4.8215 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 -3.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 6.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -3.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -0.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 4.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 3.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 1.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 -5.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -6.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 312887 > June 2016 > NCI/DIS 2D > 75607-67-9 > C10H13FN5O7P > 365 > Fludarabine phosphate > Beneflur > Fludara > 9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)- $$$$ 362856 CML DOM 04181707382D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.1242 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -1.0971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -1.0772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 0.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 1.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -0.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 3.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -3.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 2.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 M END > 362856 > June 2016 > NCI/DIS 2D > 85622-93-1 > C6H6N6O2 > 194 > Temozolomide > Methazolastone > Temodar > Temodal > TMZ > Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo- $$$$ 369100 CML DOM 04181707382D 18 20 0 0 0 0 0 0 0 0999 V2000 -3.7752 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 1.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 1.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -0.0992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 2.3278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -3.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 4.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 369100 > June 2016 > NCI/DIS 2D > 99011-02-6 > C14H16N4 > 240 > Imiquimod > Aldara > 1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)- $$$$ 409962 CML DOM 04181707382D 12 11 0 0 0 0 0 0 0 0999 V2000 -4.8714 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5209 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 M END > 409962 > June 2016 > NCI/DIS 2D > 154-93-8 > C5H9Cl2N3O2 > 214 > Carmustine > Bi CNU > BCNU > Bis(chloroethyl)nitrosourea > 1,3-Bis(2-chloroethyl)nitrosourea > N,N'-Bis(2-chloroethyl)-N-nitrosourea > Nitrumon > Carmustin > Carmubris > Bis(2-chloroethyl)nitrosourea > 1,3-Bis(2-chloroethyl)-1-nitrosourea > 1,3-Bis(.beta.-chloroethyl)-1-nitrosourea > SRI 1720 > SK 27702 > FDA 0345 > NSC 409962 > NSC-409962 > NCI-C04773 > WLN: ONN2GVM2G > Urea, N,N'-bis(2-chloroethyl)-N-nitroso- > Urea, 1,3-bis(2-chloroethyl)-1-nitroso- $$$$ 606869 CML DOM 04181707382D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.0389 -1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -2.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 -0.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4282 -2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.3679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 -4.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 -3.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 0.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 3.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 2.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 0.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 1.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 2.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -0.6161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 4.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 M END > 606869 > June 2016 > NCI/DIS 2D > C10H11ClFN5O3 > 304 > Clofarabine > Clolar > Clofarex > Adenosine, 2-chloro-2'-deoxy-2'-fluoro- > CAFdA > Adenine, 2-chloro-9-(2-deoxy-2-fluoro-.beta.-D-arabinofuranosyl)- $$$$ 608210 CML DOM 04181707382D 70 77 0 0 0 0 0 0 0 0999 V2000 -7.3674 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6114 3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 1.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3555 4.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8555 4.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6114 3.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8674 2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 4.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 4.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 2.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 4.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 5.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 1.0891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 0.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 5.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 4.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -4.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -3.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 -2.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -4.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -4.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -3.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -3.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -0.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 -4.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -3.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -5.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 -5.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -6.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -2.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -5.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -7.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -8.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -5.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -5.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 7.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 6.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 6.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 4.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 7.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 8.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 4.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 7.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 8.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 6.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 -1.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 -0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 -1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -3.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 -2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -6.0851 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 28 1 6 0 0 0 9 64 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 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 30 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 25 34 1 0 0 0 0 25 40 1 1 0 0 0 26 31 1 0 0 0 0 26 39 1 1 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 68 1 0 0 0 0 31 32 1 0 0 0 0 31 44 1 0 0 0 0 31 70 1 6 0 0 0 32 33 1 0 0 0 0 32 48 1 6 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 52 1 1 0 0 0 34 38 1 0 0 0 0 34 42 1 1 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 41 1 0 0 0 0 40 41 1 0 0 0 0 44 45 2 0 0 0 0 44 46 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 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 6 0 0 0 54 61 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 6 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 61 62 1 0 0 0 0 61 63 2 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 68 69 1 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 04181707382D 32 35 0 0 0 0 0 0 0 0999 V2000 6.2036 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 1.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 2.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 1.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -1.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5026 -0.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 -1.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 3.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 2.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 1.5782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9964 -2.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0477 2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 4.8980 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)- $$$$ 613327 CML DOM 04181707382D 19 19 0 0 0 0 0 0 0 0999 V2000 -2.2739 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -2.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 -0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -1.1263 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -2.0533 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 1.0503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 3.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 3.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 2.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 -3.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -3.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 4.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -2.1486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 613327 > June 2016 > NCI/DIS 2D > C9H11F2N3O4.ClH > 300 > Gemcitabine hydrochloride > Gemcitabine > Gemzar > Difluorodeoxycytidine hydrochloride > dFdCyd > dFdC > LY-188011 $$$$ 616348 CML DOM 04181707382D 44 49 0 0 0 0 0 0 0 0999 V2000 -2.5939 -5.2150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 2.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 1.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 3.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1975 3.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0791 2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4690 1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8076 5.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2993 5.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1810 4.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5709 2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 5.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9094 6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 4.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9122 6.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 0.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -0.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4243 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4243 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 -4.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 -6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3214 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6205 -6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6205 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3214 -4.0981 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 0 0 0 0 19 26 1 1 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 04181707382D 59 64 0 0 0 0 0 0 0 0999 V2000 -9.0027 3.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7527 2.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0027 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5027 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 2.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5027 3.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 2.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 5.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 5.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 6.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5027 6.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 2.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 -2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 -3.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 -3.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 2.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -2.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 7.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2527 7.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0027 6.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 3.8606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 2.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -3.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -5.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -6.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -8.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -8.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -7.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 -6.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -0.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 -0.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -2.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -3.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 -4.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 -4.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -5.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 6 0 0 0 8 13 1 0 0 0 0 8 53 1 6 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 37 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 36 1 0 0 0 0 13 15 2 0 0 0 0 13 52 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 52 1 6 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 59 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 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 1 0 0 0 20 21 1 0 0 0 0 20 43 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 41 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 55 1 6 0 0 0 25 26 1 1 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 1 0 0 0 28 29 1 0 0 0 0 33 38 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 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 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 M END > 628503 > June 2016 > NCI/DIS 2D > C43H53NO14 > 808 > Docetaxel > Taxotere > TXT > RP 56976 $$$$ 683864 CML DOM 04181707382D 73 76 0 0 0 0 0 0 0 0999 V2000 -7.1111 -5.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3022 -7.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1092 -8.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -8.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -6.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -5.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -9.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 -10.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -10.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -10.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 -11.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 -10.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 -10.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 -8.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 -7.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 -3.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 -2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0673 -1.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3323 -3.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 -0.9712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4371 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2580 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 2.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 2.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 4.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 4.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 2.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 6.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 7.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 8.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 9.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 7.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 10.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9619 -5.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7507 -2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 -3.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 11.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 11.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 13.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 13.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 14.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 -6.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0043 -4.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 12.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4856 -0.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 10.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -11.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -12.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1891 -1.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2767 -2.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 14.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3041 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4459 -5.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 3.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 4.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1598 -8.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 14.0481 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 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 1 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 26 27 1 0 0 0 0 26 55 2 0 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 28 32 1 0 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] $$$$ 701852 CML DOM 04181707382D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9572 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1534 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4524 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4524 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1534 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 2.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4351 0.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 -0.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 0.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 701852 > June 2016 > NCI/DIS 2D > 149647-78-9 > C14H20N2O3 > 264 > Vorinostat > Zolinza > SAHA > Suberoylanilide hydroxamic acid > N-hydroxy-N'-phenyl-octane-1,8-diotic acid diamide > SKI390 > WIN64652 > L-001079038 > Octanediamide, N-hydroxy-N'-phenyl- $$$$ 702294 CML DOM 04181707382D 37 39 0 0 0 0 0 0 0 0999 V2000 1.2584 -0.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 0.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 5.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 3.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -1.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 4.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 6.3456 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 7.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 5.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 7.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -3.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -4.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 -1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1581 -3.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 -5.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2310 -6.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -8.2451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1618 -5.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6290 -4.7682 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -2.8513 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 $$$$ 712807 CML DOM 04181707382D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.9116 0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 -3.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -3.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -2.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -1.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 -6.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 1.7237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 3.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 5.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4807 3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 3.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -3.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -6.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 712807 > June 2016 > NCI/DIS 2D > C15H22FN3O6 > 359 > Capecitabine > Xeloda > CAPE > Ro 09-1978/000 $$$$ 713563 CML DOM 04181707382D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.3476 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -1.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -1.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -1.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 1.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 1.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 2.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 3.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -1.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 -2.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 1.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 6 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 6 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 1 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 25 22 1 1 0 0 0 23 24 1 1 0 0 0 M END > 713563 > June 2016 > NCI/DIS 2D > C20H24O2 > 296 > Exemestane > Aromasin > PNU 155971 > 6-Methylenandrosta-1,4-diene-3,17-dione > FCE-24304 $$$$ 715055 CML DOM 04181707382D 31 34 0 0 0 0 0 0 0 0999 V2000 1.8438 -2.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -2.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -3.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 -3.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -2.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -1.0161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 4.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3389 4.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3389 1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9505 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2495 -0.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2495 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5486 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8476 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8476 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5486 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -3.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -2.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 1.2339 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 04181707382D 30 31 0 0 0 0 0 0 0 0999 V2000 -1.5988 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 -2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 -2.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -0.6308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7935 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 0.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -2.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 -2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 -2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 1.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 -0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 -2.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 -2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 4.7933 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 19 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 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 25 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 25 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 21 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 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 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 04181707382D 44 47 0 0 0 0 0 0 0 0999 V2000 -10.8550 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8550 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5559 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2569 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2569 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5559 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 -0.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 1.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 -0.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 4.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1540 -1.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 -1.0486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 0.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9297 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2287 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5277 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8268 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7777 0.2504 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2777 -2.3476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.8268 1.2014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.1258 -1.0486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.1258 0.4514 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 $$$$ 719344 CML DOM 04181707382D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8117 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -1.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 0.3058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -0.6814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 4.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 5.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -0.4360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -3.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 -3.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 3 0 0 0 0 17 18 3 0 0 0 0 M END > 719344 > June 2016 > NCI/DIS 2D > 120511-73-1 > C17H19N5 > 293 > Arimidex > ZD1033 > ICI D1033 > Anastrozole > Arimidex (Zeneca) > .alpha.,alpha.,.alpha.',.alpha.'-tetramethyl-5(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile > ANAS > 1,3-Benzenediacetonitrile,.alpha.,alpha.,alpha.',.alpha.'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- $$$$ 719345 CML DOM 04181707382D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.8971 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 3.1826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 3 0 0 0 0 21 22 3 0 0 0 0 M END > 719345 > June 2016 > NCI/DIS 2D > C17H11N5 > 285 > Letrozole > Femara > LT2 > CGS 20267 > 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile $$$$ 719627 CML DOM 04181707382D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.0696 3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 1.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 3.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 -3.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -3.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 0.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -1.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -2.5458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 0.4377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -1.2108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 -4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 5.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 4.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 5.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 2.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 23 24 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 719627 > June 2016 > NCI/DIS 2D > 169590-42-5 > C17H14F3N3O2S > 381 > Celecoxib > Celebrex > SC-58635 > YM177 > Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- $$$$ 721517 CML DOM 04181707382D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.2827 3.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 2.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 1.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.2013 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -2.2263 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -2.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -0.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 -3.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -2.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 721517 > June 2016 > NCI/DIS 2D > 118072-93-8 > C5H10N2O7P2 > 272 > Zoledronic acid > Zometa > Zoledronate > CPG 42446 > (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid > Phosphonic acid,[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis- $$$$ 732517 CML DOM 04181707382D 33 36 0 0 0 0 0 0 0 0999 V2000 -8.0951 2.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0951 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7961 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4970 0.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4970 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7961 3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -1.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 -1.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2374 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 -2.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6109 -2.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2210 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3393 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8475 0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 0.7502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.3517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3941 3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6932 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -3.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9922 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 1.3194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 1.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 -3.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 0.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7457 -1.4213 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 24 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 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 28 30 2 0 0 0 0 28 33 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 04181707382D 68 71 0 0 0 0 0 0 0 0999 V2000 -7.1771 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0269 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 -1.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9184 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 2.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 3.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 4.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 5.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 6.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 9.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 9.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 8.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 6.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9027 7.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7975 9.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 10.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2022 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0970 11.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5870 11.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 1.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 4.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 4.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 5.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 4.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 4.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4678 0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8006 1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 3.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2003 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0358 -3.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -4.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 -5.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -7.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1106 -8.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -9.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -6.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -3.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2345 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0079 -0.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 -5.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 4.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 3.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 5.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 -8.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -8.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -9.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -9.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -8.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 -8.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 -7.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0033 -6.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4202 -4.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 -10.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -10.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -11.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 -6.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4575 -0.2070 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 1 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 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 55 44 1 6 0 0 0 55 45 1 0 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 04181707382D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.8357 3.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 3.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 4.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 1.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 2.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 4.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 -3.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -4.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -3.2110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -3.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 2.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 5.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -1.9119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -3.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 0.9001 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 10 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 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 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 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 23 24 2 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 M END > 737754 > June 2016 > NCI/DIS 2D > C21H23N7O2S.HCl > 474 $$$$ 743414 CML DOM 04181707382D 37 41 0 0 0 0 0 0 0 0999 V2000 -8.5316 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5316 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2325 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -0.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2325 1.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2325 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5316 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5316 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2325 -6.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -5.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -0.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0569 3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3559 2.8379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3559 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9540 1.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9540 2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 1.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 1.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 0.5879 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 04181707382D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.0866 4.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 4.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 5.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 3.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 4.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 5.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7559 3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7596 1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0096 0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6197 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7216 -2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2134 -2.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8235 -3.7398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.1938 -3.1297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4532 -4.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -3.5116 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -2.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9038 -4.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2029 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2029 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9038 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4336 -5.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 0.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1115 -0.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5019 -1.2616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 11 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 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 40 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 04181707382D 39 43 0 0 0 0 0 0 0 0999 V2000 -6.0298 -2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -3.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3288 -0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4856 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9528 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7028 0.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6991 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -2.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 1.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -1.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 1.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 3.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2596 4.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2596 5.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 6.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 5.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 4.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5629 2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2307 -4.9324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -6.4324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 -4.9324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 -0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.1824 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 34 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 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 33 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 38 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 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 04181707382D 32 34 0 0 0 0 0 0 0 0999 V2000 4.9932 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 1.3828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9972 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9972 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2962 -0.8672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8903 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8903 -2.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 -2.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1981 -2.3672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 -3.8672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -2.3672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4884 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1894 -0.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 2.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 2.1328 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 31 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 32 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 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 $$$$ 747972 CML DOM 04181707382D 19 21 0 0 0 0 0 0 0 0999 V2000 -4.8046 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 -0.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 2.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 -0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -3.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 1.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 M END > 747972 > June 2016 > NCI/DIS 2D > 191732-72-6 > C13H13N3O3 > 259.26 > Lenalidomide > Revlimid > CC-5013 > 3-(7-Amino-3-oxo-1H-isoindol-2-yl)-piperidine-2,6-dione > 2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)- $$$$ 747973 CML DOM 04181707382D 35 37 0 0 0 0 0 0 0 0999 V2000 -4.8058 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -2.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -2.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -2.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -2.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -2.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 1.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 3.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 4.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 6.1007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 4.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 1.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5887 -4.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -0.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1048 -2.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 7.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -0.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5887 1.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -4.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -3.7075 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 25 1 0 0 0 0 1 26 1 6 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 1 0 0 0 4 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 6 0 0 0 8 15 1 1 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 34 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 22 2 0 0 0 0 12 29 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 14 30 1 6 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 24 31 1 0 0 0 0 24 32 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 04181707382D 34 38 0 0 0 0 0 0 0 0999 V2000 -2.8029 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 1.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 3.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 1.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 3.8961 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 0.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -4.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 -4.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4580 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 -4.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 -4.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 4.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 4.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 3.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 2.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 4.1398 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 04181707382D 29 33 0 0 0 0 0 0 0 0999 V2000 -5.1552 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 2.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 4.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 5.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 5.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 3.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -3.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -2.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 0.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 26 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 24 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 29 1 1 0 0 0 10 14 1 0 0 0 0 10 27 1 6 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 6 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 25 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 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 749226 > June 2016 > NCI/DIS 2D > C24H31NO > 349.51 > Abiraterone > 17-(3-Pyridyl)androsta-5,16-dien-3.beta.-ol $$$$ 750690 CML DOM 04181707382D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.6390 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 0.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1106 -3.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 1.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 1.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 4.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 4.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 6.3976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.6262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.4303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 -2.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 -4.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0413 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5085 -5.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5815 -3.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1180 -1.6200 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 04181707382D 34 37 0 0 0 0 0 0 0 0999 V2000 -6.8391 4.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8391 3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 4.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 5.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1382 5.3273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1381 2.3273 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 -1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -2.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -2.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 -1.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -3.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -4.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -5.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -5.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -4.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 2.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.8273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 0.0774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0484 0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 -1.4226 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 04181707382D 32 36 0 0 0 0 0 0 0 0999 V2000 -5.7645 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7645 -0.0594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 1.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0636 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3626 -0.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0635 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8135 -3.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3135 -3.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 3.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -0.8094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 -0.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.1906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 1.4406 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 04181707382D 36 37 0 0 0 0 0 0 0 0999 V2000 -1.7162 -2.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 0.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -2.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -4.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 -0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -1.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 3.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 0.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 4.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 3.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 -2.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 2.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 3.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 4.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 -2.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -2.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 0.0082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.8270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 1.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9495 2.3182 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 04181707382D 36 38 0 0 0 0 0 0 0 0999 V2000 -9.3459 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3459 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0468 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0468 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4487 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4487 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0468 1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6449 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1397 -0.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 2.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -3.8125 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 $$$$ 754355 CML DOM 04181707382D 25 27 0 0 0 0 0 0 0 0999 V2000 -14.6563 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6563 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 -3.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3573 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6563 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7032 -7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 M END > 754355 > June 2016 > NCI/DIS 2D > 1038915-60-4 > C19H20N4O.HCl > 356.85 > Niraparib > MK-4827 (PARP-1) > MK-4827, HCl salt > Niraparib > CT-MK4827 > 2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl] > 2-{4-[(3S)-Piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide $$$$ 755384 CML DOM 04181707382D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.9327 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -1.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -2.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 -0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 -0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 1.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 0.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -0.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 3.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 3.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 1.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 0.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -0.5714 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 04181707382D 32 34 0 0 0 0 0 0 0 0999 V2000 0.1265 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 -0.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 -0.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 0.7333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 0.6852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 0.1781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 -0.9146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -1.2075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 1.8943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 0.6943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -2.0977 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 04181707382D 30 33 0 0 0 0 0 0 0 0999 V2000 -5.0547 3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7556 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7556 3.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 3.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3537 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3537 -0.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3537 3.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -3.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -0.6183 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 -1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6857 -1.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -3.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 -3.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6527 3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6527 1.6317 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- $$$$ 755985 CML DOM 04181707382D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.7384 1.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 1.0543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 2.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 2.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -1.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -3.4210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 0.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 -2.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -2.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 1 0 0 0 3 4 1 0 0 0 0 3 18 1 6 0 0 0 4 5 1 0 0 0 0 4 21 1 1 0 0 0 5 7 1 1 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 755985 > June 2016 > NCI/DIS 2D > 121032-29-9 > C11H15N5O5 > 297.27 > Nelarabine > Nelarabine > Arranon > S1213 $$$$ 755986 CML DOM 04181707382D 27 29 0 0 0 0 0 0 0 0999 V2000 -7.6981 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6981 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 0.8056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 3.0556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 2.3056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8414 -3.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 -2.1944 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 -2.9444 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 $$$$ 756644 CML DOM 04181707382D 24 27 0 0 0 0 0 0 0 0999 V2000 -9.3031 -7.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5758 -8.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0951 -9.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5932 -10.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6687 -9.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3541 -6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6779 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9507 -6.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8996 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9793 -8.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5655 -10.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2745 -5.3883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9192 -5.5680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -8.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -8.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -5.5418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0924 -10.9096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 12 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 756644 > June 2016 > NCI/DIS 2D > 459868-92-9 > C19H18FN3O.H3PO4 > 421.36 > Rucaparib phosphate > PF-01367338 > AG-014699 > A-6053 > S1098 $$$$ 756645 CML DOM 04181707382D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.0848 3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 3.4377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 3.4377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 -1.7584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 0.8397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -2.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -2.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -1.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 -2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7223 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0926 -2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0359 -4.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2494 -3.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 4.7368 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 30 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 19 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > 756645 > June 2016 > NCI/DIS 2D > 877399-52-5 > C21H22Cl2FN5O > 450.34 > PF-2341066 > Crizotinib > Xalkori > S1068 $$$$ 756655 CML DOM 04181707382D 28 29 0 0 0 0 0 0 0 0999 V2000 -3.9342 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -1.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 0.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 0.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -1.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 0.0715 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 2.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 -0.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 0.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -2.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 0.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 6 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 756655 > June 2016 > NCI/DIS 2D > 179324-69-7 > C19H25BN4O4 > 384.24 > Bortezomib > Velcade > S1013 > B1875 $$$$ 757441 CML DOM 04181707382D 28 31 0 0 0 0 0 0 0 0999 V2000 -6.4396 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4396 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -2.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4396 -4.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -4.6580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.4080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -2.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -0.9080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 -2.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 2.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 3.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6427 3.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 5.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 6.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 6.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 4.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 757441 > June 2016 > NCI/DIS 2D > 319460-85-0 > C22H18N4OS > 386.47 > AG-013736 > Axitinib > S1005 $$$$ 758246 CML DOM 04181707382D 37 41 0 0 0 0 0 0 0 0999 V2000 -1.7585 0.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -0.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 0.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -0.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 1.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -0.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 2.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 3.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 2.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 3.2166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 3.2166 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -1.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -3.1832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 1.6166 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 37 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 36 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 22 37 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 36 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 04181707382D 33 37 0 0 0 0 0 0 0 0999 V2000 -5.3536 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 0.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9517 3.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2507 1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9517 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -1.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 0.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -1.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -2.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -5.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -5.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3378 -1.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3378 1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 0.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3378 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2507 3.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -1.4203 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 33 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 32 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 33 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 04181707382D 52 55 0 0 0 0 0 0 0 0999 V2000 -4.2436 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -0.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 -0.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -2.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -2.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -3.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -2.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -2.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -0.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 0.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 -0.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 0.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 0.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 0.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 0.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5015 0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 1.4252 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 6 0 0 0 2 44 1 0 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 04181707382D 40 44 0 0 0 0 0 0 0 0999 V2000 -0.8170 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -2.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 -2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -1.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -2.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -2.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -1.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 -0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -1.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 0.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -0.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 3.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 4.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 4.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 1.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 1.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 4.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 0.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 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 33 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 36 1 1 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 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 04181707382D 34 35 0 0 0 0 0 0 0 0999 V2000 -9.1968 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1968 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5987 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5987 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 2.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 -3.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -1.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 0.5208 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 4.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 3.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -2.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5601 2.4513 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 04181707382D 39 43 0 0 0 0 0 0 0 0999 V2000 -2.7901 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -1.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -1.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -0.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -3.0611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -3.8610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -3.0611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 4.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 4.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 3.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 4.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 4.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 3.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 3.2428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 0.6329 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]- $$$$ 758774 CML DOM 04181707382D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.3493 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3493 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 -3.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 -0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 -2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -1.5079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 -2.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8469 3.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 3.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 -0.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 21 1 0 0 0 0 M END > 758774 > June 2016 > NCI/DIS 2D > 414864-00-9 > C15H14N2O4S > 318.35 > Belinostat > PXD101 > A-1380 $$$$ 759224 CML DOM 04181707382D 31 35 0 0 0 0 0 0 0 0999 V2000 -5.9719 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9719 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 -0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -0.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 1.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 4.1482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 4.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 4.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 4.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 4.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -4.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -4.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 -4.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 -2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -1.8518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -5.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -6.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -1.8518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -6.3190 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 04181707382D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.1691 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 2.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 2.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 3.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -5.1750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 -5.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9633 4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 28 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 25 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 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 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 30 1 0 0 0 0 23 24 1 0 0 0 0 28 29 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 04181707382D 37 41 0 0 0 0 0 0 0 0999 V2000 -4.1381 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 2.3942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -0.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -0.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 -1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 -0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 -0.0058 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -1.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -1.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 2.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 1.1942 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 $$$$ 761190 CML DOM 04181707382D 26 28 0 0 0 0 0 0 0 0999 V2000 1.8855 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3807 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3807 3.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9837 -1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 -2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4435 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9107 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9144 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4509 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -3.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9788 1.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6798 1.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -2.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 M END > 761190 > June 2016 > NCI/DIS 2D > 404950-80-7 > C21H23N3O2 > 349.43 > Panobinostat > NVP-LBH-589 > Farydak > LBH-589 > P-3703 > A-1025 > LBH589 $$$$ 761385 CML DOM 04181707382D 35 38 0 0 0 0 0 0 0 0999 V2000 7.5214 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7714 -2.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5215 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0215 -3.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7714 -2.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 4.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 4.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7286 2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7286 5.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7714 0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7715 -5.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9786 6.6436 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.7286 5.3445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9786 4.0455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -2.4496 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 04181707382D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.4225 -1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 0.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 -2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 0.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 -1.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 1.1825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -0.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 1.1825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -1.1805 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 04181707382D 33 36 0 0 0 0 0 0 0 0999 V2000 -4.4568 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -3.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 2.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 2.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -0.3889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 1.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 -1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9077 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9114 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0549 2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0549 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6529 2.0148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3786 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -2.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 3.7581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.3245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 -0.7008 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 30 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 9 23 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 M END > 761431 > June 2016 > NCI/DIS 2D > C23H18ClF2N3O3S > 489.92 > vemurafenib > Zelboraf > PLX4032 > RG7204 $$$$ 761432 CML DOM 04181707382D 61 66 0 0 0 0 0 0 0 0999 V2000 4.2017 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 -1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 1.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8876 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 4.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 5.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 4.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3972 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8461 1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0090 2.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9067 2.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 -1.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -1.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 -1.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 3.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -3.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -5.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 -6.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -7.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -8.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 -7.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -5.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9674 3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5185 3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3556 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 3.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 4.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 3.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 4.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 -1.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 0.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -3.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 -3.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -2.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 48 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 3 28 1 0 0 0 0 3 29 1 6 0 0 0 4 27 1 1 0 0 0 4 53 1 0 0 0 0 5 46 1 1 0 0 0 5 53 1 0 0 0 0 6 7 1 0 0 0 0 6 31 2 0 0 0 0 7 49 1 1 0 0 0 7 56 1 0 0 0 0 8 40 1 6 0 0 0 8 55 1 0 0 0 0 9 55 1 0 0 0 0 9 11 1 0 0 0 0 10 44 1 1 0 0 0 10 45 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 6 0 0 0 11 54 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 51 1 6 0 0 0 16 17 1 0 0 0 0 16 52 1 1 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 52 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 43 1 0 0 0 0 27 28 1 0 0 0 0 29 58 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 46 47 1 0 0 0 0 49 50 1 0 0 0 0 54 56 2 0 0 0 0 54 57 1 0 0 0 0 55 61 1 1 0 0 0 58 59 2 0 0 0 0 58 60 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 04181707382D 33 37 0 0 0 0 0 0 0 0999 V2000 -4.7859 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 1.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -0.4404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.6075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -2.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -1.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -3.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 2.0365 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 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 23 16 1 6 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 33 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 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 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 04181707382D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.2826 0.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -1.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -0.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -0.8120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -0.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -0.8120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 -0.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 1.4807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 0.0950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 1.1878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 23 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 24 1 0 0 0 0 15 16 2 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 32 2 0 0 0 0 21 25 1 0 0 0 0 21 33 2 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 33 1 0 0 0 0 31 32 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 04181707382D 36 41 0 0 0 0 0 0 0 0999 V2000 -3.5430 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8513 -0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3431 -0.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9532 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 -3.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -3.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4450 -2.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -3.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 0.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 2.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4473 2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4473 4.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 5.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 4.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9368 -2.6119 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 35 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 35 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 36 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 04181707382D 40 42 0 0 0 0 0 0 0 0999 V2000 -2.2649 -1.1155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -1.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -1.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -1.9156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 0.4844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 1.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 2.3972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 2.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 -1.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -1.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 0.2464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.3973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 1.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 2.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 0.0845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -0.7155 0.0000 N 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 40 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 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 29 2 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 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 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 04181707382D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.6117 -0.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -0.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -1.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -0.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -1.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -2.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 -2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 2.7355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 2.7355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.0645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2977 -2.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 1.1356 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 04181707382D 61 68 0 0 0 0 0 0 0 0999 V2000 -1.8476 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 3.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 3.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7448 2.3634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 3.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0438 3.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -0.6366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -2.1366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 4.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 3.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 4.6134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 6.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4948 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9948 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7448 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4947 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7448 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 8.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 8.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2447 -2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9947 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2448 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9948 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4948 1.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2448 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4948 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3209 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3567 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -4.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -5.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -7.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -5.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -8.8866 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.7447 -2.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 1.6134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 7.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7447 -2.8328 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2447 -2.8328 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.4947 -4.1318 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 04181707382D 30 33 0 0 0 0 0 0 0 0999 V2000 -6.0375 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0375 -3.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -3.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -3.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 -3.9348 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 0.5652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -3.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -3.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -3.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -3.9348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -5.4348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 1.3152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 2.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 3.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 4.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8192 5.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 6.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 6.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -0.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 4.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 1.9876 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 23 21 1 1 0 0 0 21 30 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 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 $$$$ 775351 CML DOM 04181707382D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5541 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -0.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 0.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -0.7037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -1.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 -1.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 1.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 775351 > June 2016 > NCI/DIS 2D > 19171-19-8 > C13H11N3O4 > 273.24 > Pomalidomide > A3476 > 4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione $$$$ 776422 CML DOM 04181707382D 38 41 0 0 0 0 0 0 0 0999 V2000 -3.7854 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 0.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 3.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 2.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 3.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 5.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 4.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 5.4907 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 0.9907 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -3.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -5.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -5.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6825 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 -2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 2.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -6.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 2.4907 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 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 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 16 17 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 M END > 776422 > June 2016 > NCI/DIS 2D > 1032900-25-6 > C28H36ClN5O3S > 558.14 $$$$ 778909 CML DOM 04181707382D 32 36 0 0 0 0 0 0 0 0999 V2000 -4.3504 -13.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 -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 -15.7851 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 -4.3504 -9.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 -10.5351 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 -1.7523 -6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -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 3.1540 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -4.0716 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 -6.5841 0.0000 O 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 6.9041 -3.9861 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 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 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 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 28 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 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 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 04181707382D 37 40 0 0 0 0 0 0 0 0999 V2000 -3.3187 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -3.1403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -0.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 3.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -4.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 -0.1403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 -3.1403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 3.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 4.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5397 4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 3.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -3.1403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 1.3597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3726 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 -4.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 -5.3903 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]- $$$$ 788948 CML DOM 04181707382D 26 27 0 0 0 0 0 0 0 0999 V2000 1.8742 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -1.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 -1.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 -4.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -2.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 -1.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0242 -2.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 1.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 2.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 4.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 2.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -0.7893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 1.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 2 3 1 0 0 0 0 2 22 1 6 0 0 0 3 4 1 0 0 0 0 3 18 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 M END > 788948 > June 2016 > NCI/DIS 2D > 4105-38-8 > C15H18N2O9 > 370.31 > Uridine triacetate > Uridine, 2,3,5-triacetate > (2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate $$$$