 | | NPH | | Name: | CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE | | Formula: | C17 H16 N4 O3 S | | SMILES: | O=C(O)C(N)CSCC(=O)Nc2cc1cccnc1c3ncccc23 | | InChi: | InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | S-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]-L-cysteine |
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 | | XTL | | Name: | [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C12 H17 N2 O7 P | | SMILES: | O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)CC2O | | InChi: | InChI=1S/C12H17N2O7P/c1-7-5-14(12(17)13-11(7)16)9-3-2-8(10(15)4-9)6-21-22(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10+/m0/s1 | | Definition date: | 2006-05-19 | | Last modified: | 2011-06-04 | | Identifier: | [(1S,4R,6R)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
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 | | PSB | | Name: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE | | Formula: | C25 H21 N7 O3 S | | SMILES: | O=C(NCc2ccccc2Sc1ccccc1CO)c3cc(ccc3)n4nc5nc(nc(O)c5n4)N | | InChi: | InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35) | | Definition date: | 2003-12-22 | | Last modified: | 2011-06-04 | | Identifier: | 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide |
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 | | ZEN | | Name: | [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE | | Formula: | C25 H27 Cl N4 O3 S | | SMILES: | Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CCN(C(=O)C4CCN(c3ccncc3)CC4)CC5 | | InChi: | InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2 | | Definition date: | 1999-08-24 | | Last modified: | 2011-06-04 | | Identifier: | 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine |
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 | | T1D | | Name: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE | | Formula: | C15 H14 N2 O4 S | | SMILES: | O=S3(=O)NC(=O)CN3c2c(OC)ccc(c1ccccc1)c2 | | InChi: | InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18) | | Definition date: | 2004-12-21 | | Last modified: | 2011-06-04 | | Identifier: | 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide |
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 | | ZES | | Name: | [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID | | Formula: | C17 H11 Br Cl F N2 O4 | | SMILES: | Brc1ccc(c(F)c1)CN3C(=O)c2c(cc(Cl)cc2)N(C3=O)CC(=O)O | | InChi: | InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24) | | Definition date: | 2001-04-11 | | Last modified: | 2011-06-04 | | Identifier: | [3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetic acid |
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 | | XTR | | Name: | [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate | | Formula: | C12 H17 N2 O7 P | | SMILES: | O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)CC2O | | InChi: | InChI=1S/C12H17N2O7P/c1-7-5-14(12(17)13-11(7)16)9-3-2-8(10(15)4-9)6-21-22(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10+/m1/s1 | | Definition date: | 2009-01-05 | | Last modified: | 2011-06-04 | | Identifier: | [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
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 | | OMC | | Name: | O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE | | Formula: | C10 H16 N3 O8 P | | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O | | InChi: | InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2'-O-methylcytidine 5'-(dihydrogen phosphate) |
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 | | VIG | | Name: | 4-AMINO HEXANOIC ACID | | Formula: | C6 H13 N O2 | | SMILES: | O=C(O)CCC(N)CC | | InChi: | InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 | | Definition date: | 2003-06-03 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-4-aminohexanoic acid |
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 | | OMG | | Name: | O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O8 P | | SMILES: | O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O | | InChi: | InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2'-O-methylguanosine 5'-(dihydrogen phosphate) |
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 | | XTY | | Name: | (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL | | Formula: | C14 H17 N2 O8 P | | SMILES: | O=P(OCC3OC(c2cc(cc1C(=O)NC(=O)Nc12)C)CC3O)(O)O | | InChi: | InChI=1S/C14H17N2O8P/c1-6-2-7(12-8(3-6)13(18)16-14(19)15-12)10-4-9(17)11(24-10)5-23-25(20,21)22/h2-3,9-11,17H,4-5H2,1H3,(H2,20,21,22)(H2,15,16,18,19)/t9-,10+,11+/m0/s1 | | Definition date: | 2006-09-26 | | Last modified: | 2011-06-04 | | Identifier: | (1R)-1,4-anhydro-2-deoxy-1-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-8-yl)-5-O-phosphono-D-erythro-pentitol |
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 | | WWZ | | Name: | 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide | | Formula: | C13 H12 F N3 O3 S | | SMILES: | O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2 | | InChi: | InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18) | | Definition date: | 2010-05-26 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide |
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 | | QNC | | Name: | quinoline-2-carboxylic acid | | Formula: | C10 H7 N O2 | | SMILES: | O=C(O)c1nc2ccccc2cc1 | | InChi: | InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | quinoline-2-carboxylic acid |
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 | | RFZ | | Name: | 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole | | Formula: | C12 H12 Cl2 N2 O4 | | SMILES: | Clc2cc1ncn(c1cc2Cl)C3OC(C(O)C3O)CO | | InChi: | InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1 | | Definition date: | 2007-10-19 | | Last modified: | 2011-06-04 | | Identifier: | 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole |
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 | | NPV | | Name: | 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid | | Formula: | C21 H13 N3 O4 | | SMILES: | [O-][N+](=O)c1cccc(c1)c3nc(cc2c3nccc2)c4ccc(C(=O)O)cc4 | | InChi: | InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26) | | Definition date: | 2007-09-06 | | Last modified: | 2011-06-04 | | Identifier: | 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid |
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 | | R2C | | Name: | 5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID | | Formula: | C20 H17 N O4 | | SMILES: | O=C(O)c3cc(OC)ccc3Nc2ccc(Oc1ccccc1)cc2 | | InChi: | InChI=1S/C20H17NO4/c1-24-17-11-12-19(18(13-17)20(22)23)21-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23) | | Definition date: | 2007-05-29 | | Last modified: | 2011-06-04 | | Identifier: | 5-methoxy-2-[(4-phenoxyphenyl)amino]benzoic acid |
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 | | PDZ | | Name: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one | | Formula: | C17 H12 Cl F N2 O2 | | SMILES: | O=C1C=CC(=NN1)Cc3ccc(Cl)c(Oc2ccccc2)c3F | | InChi: | InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22) | | Definition date: | 2008-06-20 | | Last modified: | 2011-06-04 | | Identifier: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one |
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 | | T1P | | Name: | 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE | | Formula: | C13 H21 N4 O11 P | | SMILES: | O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO | | InChi: | InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9+/m1/s1 | | Definition date: | 2004-06-18 | | Last modified: | 2011-06-04 | | Identifier: | 1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol |
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 | | PE0 | | Name: | PTERINE | | Formula: | C6 H5 N5 O | | SMILES: | O=C1c2nccnc2N=C(N1)N | | InChi: | InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) | | Definition date: | 2003-07-28 | | Last modified: | 2011-06-04 | | Identifier: | 2-aminopteridin-4(3H)-one |
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 | | XU3 | | Name: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide | | Formula: | C23 H23 Cl2 N3 O4 S2 | | SMILES: | Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5 | | InChi: | InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide |
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 | | NPY | | Name: | NAPHTHALENE | | Formula: | C10 H8 | | SMILES: | c12ccccc1cccc2 | | InChi: | InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | naphthalene |
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 | | OKH | | Name: | 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid | | Formula: | C28 H32 Cl N3 O3 | | SMILES: | O=C(O)c2ccc3nc(c1ccc(Cl)cc1)n(c3c2)C(C(=O)NC4CCCCC4)C5CCCCC5 | | InChi: | InChI=1S/C28H32ClN3O3/c29-21-14-11-19(12-15-21)26-31-23-16-13-20(28(34)35)17-24(23)32(26)25(18-7-3-1-4-8-18)27(33)30-22-9-5-2-6-10-22/h11-18,22,25H,1-10H2,(H,30,33)(H,34,35)/t25-/m0/s1 | | Definition date: | 2010-09-06 | | Last modified: | 2011-06-04 | | Identifier: | 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid |
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 | | 0CL | | Name: | 1,3-dichloropropane | | Formula: | C3 H6 Cl2 | | SMILES: | ClCCCCl | | InChi: | InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 | | Definition date: | 2009-02-17 | | Last modified: | 2011-06-04 | | Identifier: | 1,3-dichloropropane |
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 | | XU5 | | Name: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide | | Formula: | C26 H28 Cl N3 O4 S | | SMILES: | O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5 | | InChi: | InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide |
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 | | UA5 | | Name: | (4-ETHYLPHENYL)SULFAMIC ACID | | Formula: | C8 H11 N O3 S | | SMILES: | O=S(=O)(O)Nc1ccc(cc1)CC | | InChi: | InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12) | | Definition date: | 2006-08-28 | | Last modified: | 2011-06-04 | | Identifier: | (4-ethylphenyl)sulfamic acid |
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