 | | 111 | | Name: | (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE | | Formula: | C16 H25 N3 O7 S2 | | SMILES: | O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2 | | InChi: | InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1 | | Definition date: | 2000-11-07 | | Last modified: | 2011-06-04 | | Identifier: | (4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide |
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 | | L85 | | Name: | 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid | | Formula: | C12 H10 N2 O4 S | | SMILES: | O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2 | | InChi: | InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+ | | Definition date: | 2011-01-10 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid |
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 | | 183 | | Name: | 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE | | Formula: | C21 H22 N2 O5 | | SMILES: | O=C1C(=CN(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3 | | InChi: | InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26) | | Definition date: | 2004-08-10 | | Last modified: | 2011-06-04 | | Identifier: | 5-[3-(benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione |
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 | | LDN | | Name: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline | | Formula: | C25 H22 N6 | | SMILES: | n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6 | | InChi: | InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2 | | Definition date: | 2010-04-02 | | Last modified: | 2011-06-04 | | Identifier: | 4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline |
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 | | BBB | | Name: | 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE | | Formula: | C21 H22 N2 O6 | | SMILES: | O=C1C(=C(O)N(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3 | | InChi: | InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27) | | Definition date: | 2004-08-10 | | Last modified: | 2011-06-04 | | Identifier: | 5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione |
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 | | BBH | | Name: | 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE | | Formula: | C19 H21 N3 O6 S | | SMILES: | O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CC(=O)N(Cc2ccccc2)C3 | | InChi: | InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1 | | Definition date: | 1999-10-28 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide |
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 | | BK3 | | Name: | 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C22 H24 N6 | | SMILES: | n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N | | InChi: | InChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26) | | Definition date: | 2010-05-10 | | Last modified: | 2011-06-04 | | Identifier: | 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | MHZ | | Name: | 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE | | Formula: | C14 H24 N8 O3 | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCCNN)C)N | | InChi: | InChI=1S/C14H24N8O3/c1-21(4-2-3-20-16)5-8-10(23)11(24)14(25-8)22-7-19-9-12(15)17-6-18-13(9)22/h6-8,10-11,14,20,23-24H,2-5,16H2,1H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1 | | Definition date: | 2001-03-13 | | Last modified: | 2011-06-04 | | Identifier: | 5'-deoxy-5'-[(3-hydrazinopropyl)(methyl)amino]adenosine |
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 | | MM3 | | Name: | N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE | | Formula: | C15 H22 N2 O5 S2 | | SMILES: | O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2 | | InChi: | InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1 | | Definition date: | 1999-10-11 | | Last modified: | 2011-06-04 | | Identifier: | (3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide |
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 | | MMM | | Name: | (S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID | | Formula: | C12 H17 N2 O8 P | | SMILES: | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO | | InChi: | InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1 | | Definition date: | 2007-07-25 | | Last modified: | 2011-06-04 | | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine |
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 | | 621 | | Name: | N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide | | Formula: | C14 H25 N3 O6 | | SMILES: | O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO | | InChi: | InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1 | | Definition date: | 2010-12-02 | | Last modified: | 2011-06-04 | | Identifier: | N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide |
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 | | 3O0 | | Name: | {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone | | Formula: | C16 H11 Cl N4 O3 S | | SMILES: | [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3 | | InChi: | InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20) | | Definition date: | 2010-07-20 | | Last modified: | 2011-06-04 | | Identifier: | {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone |
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 | | 7MP | | Name: | 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM | | Formula: | C22 H18 F3 N6 O2 | | SMILES: | FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C | | InChi: | InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1 | | Definition date: | 2006-06-30 | | Last modified: | 2011-06-04 | | Identifier: | 7-amino-1-methyl-3-[2-methyl-5-({[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium |
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 | | 3HX | | Name: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE | | Formula: | C8 H21 N7 O3 | | SMILES: | [O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN | | InChi: | InChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1 | | Definition date: | 2006-08-07 | | Last modified: | 2011-06-04 | | Identifier: | 1-{(4S)-4-amino-5-[(2-aminoethyl)(hydroxy)amino]pentyl}-3-nitroguanidine |
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 | | 6HE | | Name: | 6-METHY-6-DEPROPIONATEHEMIN | | Formula: | C32 H30 Fe N4 O2 | | SMILES: | O=C(O)CCc8c(c1n5c8C=C4C(=C(C3=Cc6c(C=C)c(c7C=C2C(C=C)=C(C(=C1)N2[Fe]5(N34)n67)C)C)C)C)C | | InChi: | InChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-27-20(7)23(10-11-32(37)38)31(36-27)14-25-17(4)16(3)24(33-25)13-29-22(9-2)19(6)28(35-29)15-30(21)34-26 | | Definition date: | 2007-03-29 | | Last modified: | 2011-06-04 | | Identifier: | [3-(8,13-diethenyl-3,7,12,17,18-pentamethyl-22,24-dihydroporphyrin-2-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)propanoato(4-)]iron |
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 | | EES | | Name: | 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL | | Formula: | C13 H9 Cl N2 O2 | | SMILES: | Clc1c3cc(O)ccc3nn1c2ccc(O)cc2 | | InChi: | InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H | | Definition date: | 2007-07-11 | | Last modified: | 2011-06-04 | | Identifier: | 3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol |
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 | | EI1 | | Name: | 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL | | Formula: | C15 H14 N2 O2 | | SMILES: | Oc3ccc(n2nc1ccc(O)cc1c2CC)cc3 | | InChi: | InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3 | | Definition date: | 2007-06-28 | | Last modified: | 2011-06-04 | | Identifier: | 3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol |
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 | | BLB | | Name: | BLEOMYCIN B2 | | Formula: | C55 H85 N20 O21 S2 | | SMILES: | O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCCNC(=[NH2+])N)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N | | InChi: | InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/p+1/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 | | Definition date: | 2000-11-21 | | Last modified: | 2011-06-04 | | Identifier: | amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name) |
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 | | BMD | | Name: | BUTYRAMIDE | | Formula: | C4 H9 N O | | SMILES: | O=C(N)CCC | | InChi: | InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) | | Definition date: | 1999-10-19 | | Last modified: | 2011-06-04 | | Identifier: | butanamide |
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 | | BSH | | Name: | 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid | | Formula: | C16 H18 B N O6 S | | SMILES: | O=S(=O)(NC(B(O)O)Cc1cccc(C(=O)O)c1)Cc2ccccc2 | | InChi: | InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1 | | Definition date: | 2010-08-03 | | Last modified: | 2011-06-04 | | Identifier: | 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid |
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 | | FEA | | Name: | MONOAZIDO-MU-OXO-DIIRON | | Formula: | Fe2 N3 O | | SMILES: | [Fe]O[Fe]N=[N+]=[N-] | | InChi: | InChI=1S/2Fe.N3.O/c | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | azidoferriooxyiron |
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 | | CY0 | | Name: | S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE | | Formula: | C20 H21 N5 O3 S | | SMILES: | O=C(O)C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3 | | InChi: | InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1 | | Definition date: | 2006-09-14 | | Last modified: | 2011-06-04 | | Identifier: | S-(3-oxo-3-{[4-(phenylamino)quinazolin-6-yl]amino}propyl)-L-cysteine |
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 | | CZ8 | | Name: | ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid | | Formula: | C18 H25 B N4 O7 | | SMILES: | O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2 | | InChi: | InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1 | | Definition date: | 2010-07-30 | | Last modified: | 2011-06-04 | | Identifier: | ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid |
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 | | D15 | | Name: | N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide | | Formula: | C24 H22 Cl N5 O2 | | SMILES: | Clc1cccc(c1)C(C(=O)Nc2cc3c(cc2)nnc3NC(=O)c4ccccc4)CCN | | InChi: | InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1 | | Definition date: | 2008-06-30 | | Last modified: | 2011-06-04 | | Identifier: | N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide |
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 | | GHC | | Name: | N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid | | Formula: | C20 H20 N4 O6 S2 | | SMILES: | O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)CC)cc3)CCC(=O)O | | InChi: | InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1 | | Definition date: | 2009-03-04 | | Last modified: | 2011-06-04 | | Identifier: | N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid |
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