 | | CSW | | Name: | CYSTEINE-S-DIOXIDE | | Formula: | C3 H7 N O4 S | | SMILES: | O=C(O)C(N)CS(=O)O | | InChi: | InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 | | Synonyms: | CYSTEINE SULFINIC ACID | | Definition date: | 1999-07-08 | | Last modified: | 2014-11-19 | | Identifier: | 3-sulfino-L-alanine |
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 | | QMN | | Name: | ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Formula: | C27 H24 N4 O4 | | SMILES: | O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6 | | InChi: | InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1 | | Definition date: | 2014-09-05 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate |
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 | | Y39 | | Name: | (1S,2S)-2-nonylcyclopropanecarboxylic acid | | Formula: | C13 H24 O2 | | SMILES: | O=C(O)C1CC1CCCCCCCCC | | InChi: | InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-11-10-12(11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12-/m0/s1 | | Definition date: | 2014-05-02 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | (1S,2S)-2-nonylcyclopropanecarboxylic acid |
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 | | Y3M | | Name: | ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Formula: | C25 H22 N4 O4 S | | SMILES: | O=C(OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n2)cccc3)cc4)c5cn6 | | InChi: | InChI=1S/C25H22N4O4S/c1-2-32-24(31)23-22-13(12-26-23)20(21-16(27-22)8-5-9-17(21)30)18-10-11-19(33-18)34-25-28-14-6-3-4-7-15(14)29-25/h3-4,6-7,10-12,20,26,30H,2,5,8-9H2,1H3,(H,28,29)/t20-/m1/s1 | | Definition date: | 2014-09-02 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate |
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 | | SVB | | Name: | N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide | | Formula: | C17 H17 Cl3 N4 O2 S2 | | SMILES: | O=C(NN1CCN(C)CC1)CN2C(=O)C(SC2=S)=Cc3c(Cl)ccc(Cl)c3Cl | | InChi: | InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8- | | Definition date: | 2014-04-09 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide |
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 | | S3C | | Name: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid | | Formula: | C9 H5 Cl3 O2 S | | SMILES: | Clc1c(C=C(/S)C(=O)O)c(Cl)ccc1Cl | | InChi: | InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3- | | Definition date: | 2014-04-08 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid |
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 | | VVS | | Name: | 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol | | Formula: | C22 H30 N4 O | | SMILES: | n1ccn(c1)Cc2c(O)c(cc(c2)C(C)(C)CC(C)(C)C)Cn3ccnc3 | | InChi: | InChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3 | | Definition date: | 2014-05-22 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol |
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 | | 66T | | Name: | N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | | Formula: | C26 H33 N5 O3 | | SMILES: | O=C(c2ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(OC)cc(OC)c4 | | InChi: | InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ | | Definition date: | 2014-09-11 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide |
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 | | 6FC | | Name: | 2'-trifluoromethylthio-2'-deoxycytidine | | Formula: | C10 H15 F3 N3 O7 P S | | SMILES: | FC(F)(F)SC2C(O)C(OC2N1C(=O)N=C(N)C=C1)COP(O)(O)O | | InChi: | InChI=1S/C10H15F3N3O7PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,19-21,24H,3H2,(H2,14,15,18)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2013-11-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)cytidine |
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 | | 6FU | | Name: | 2'-trifluoromethylthio-2'-deoxyuridine | | Formula: | C10 H14 F3 N2 O8 P S | | SMILES: | FC(F)(F)SC2C(O)C(OC2N1C(=O)NC(=O)C=C1)COP(O)(O)O | | InChi: | InChI=1S/C10H14F3N2O8PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)15-2-1-5(16)14-9(15)18/h1-2,4,6-8,17,19-21,24H,3H2,(H,14,16,18)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2013-11-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)uridine |
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 | | 990 | | Name: | (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one | | Formula: | C20 H18 F N5 O2 | | SMILES: | Fc2ccc(c(c1nc(OC)ccc1)c2)C4NC(=O)c3c(nc(nc3C4)N)C | | InChi: | InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1 | | Definition date: | 2014-08-07 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one |
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 | | JJA | | Name: | N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide | | Formula: | C28 H26 N4 O5 S | | SMILES: | O=S(=O)(c1ccccc1)NC(=O)c2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4 | | InChi: | InChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34) | | Definition date: | 2013-11-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide |
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 | | JVE | | Name: | (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one | | Formula: | C15 H13 F N4 O | | SMILES: | Fc1ccccc1C4c2c(nnc2)NC3=C4C(=O)CNC3 | | InChi: | InChI=1S/C15H13FN4O/c16-10-4-2-1-3-8(10)13-9-5-18-20-15(9)19-11-6-17-7-12(21)14(11)13/h1-5,13,17H,6-7H2,(H2,18,19,20)/t13-/m0/s1 | | Definition date: | 2014-09-05 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one |
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 | | 2JY | | Name: | 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid | | Formula: | C12 H8 Cl2 O4 | | SMILES: | O=C(O)c1oc(cc1)COc2c(Cl)c(Cl)ccc2 | | InChi: | InChI=1S/C12H8Cl2O4/c13-8-2-1-3-9(11(8)14)17-6-7-4-5-10(18-7)12(15)16/h1-5H,6H2,(H,15,16) | | Definition date: | 2013-11-13 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid |
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 | | 2K1 | | Name: | 5-methylfuran-2-carboxylic acid | | Formula: | C6 H6 O3 | | SMILES: | O=C(O)c1oc(cc1)C | | InChi: | InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8) | | Definition date: | 2013-11-13 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-methylfuran-2-carboxylic acid |
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 | | 3C1 | | Name: | 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide | | Formula: | C8 H11 N3 O2 S | | SMILES: | O=S2(=O)c1cnccc1N(CN2)CC | | InChi: | InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3 | | Definition date: | 2014-07-25 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide |
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 | | 3C2 | | Name: | 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide | | Formula: | C8 H11 N3 O2 S | | SMILES: | O=S2(=O)c1ncccc1N(CN2)CC | | InChi: | InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3 | | Definition date: | 2014-07-25 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide |
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 | | 3HS | | Name: | 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | Formula: | C29 H18 Cl3 N3 O6 | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=O)c4ccc(cc4Cl)c5oc(C(=O)O)cc5 | | InChi: | InChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40) | | Definition date: | 2014-08-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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 | | 3HV | | Name: | 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | Formula: | C31 H21 Cl2 N3 O5 S | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6 | | InChi: | InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40) | | Definition date: | 2014-08-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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 | | 3HW | | Name: | 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | Formula: | C29 H19 Cl2 N3 O5 S | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C(=S)NCc4ccc(cc4)c5oc(C(=O)O)cc5 | | InChi: | InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-5-7-19(8-6-17)27(40)32-15-16-1-3-18(4-2-16)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38) | | Definition date: | 2014-08-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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 | | 3HZ | | Name: | 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | Formula: | C31 H23 Cl2 N3 O6 | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN(C(=O)C)Cc4ccc(cc4)c5oc(C(=O)O)cc5 | | InChi: | InChI=1S/C31H23Cl2N3O6/c1-18(37)35(17-20-4-8-22(9-5-20)28-12-13-29(42-28)31(40)41)16-19-2-6-21(7-3-19)27-15-26(30(38)39)34-36(27)23-10-11-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41) | | Definition date: | 2014-08-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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 | | 3J0 | | Name: | 5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | Formula: | C29 H19 Cl2 N3 O5 S | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4)c5oc(C(=O)O)cc5 | | InChi: | InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-3-1-16(2-4-17)15-32-27(40)19-7-5-18(6-8-19)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38) | | Definition date: | 2014-08-20 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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 | | 3K9 | | Name: | 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one | | Formula: | C23 H17 F N6 O2 | | SMILES: | Fc2cc(n1nccc1)ccc2N5N=C(c4ccnn4c3ccccc3)C(=O)C(OC)=C5 | | InChi: | InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3 | | Definition date: | 2014-09-03 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one |
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 | | 3KB | | Name: | 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one | | Formula: | C21 H15 F3 N4 O2 | | SMILES: | FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C(OC)=C4 | | InChi: | InChI=1S/C21H15F3N4O2/c1-30-18-13-27(16-9-5-6-14(12-16)21(22,23)24)26-19(20(18)29)17-10-11-25-28(17)15-7-3-2-4-8-15/h2-13H,1H3 | | Definition date: | 2014-09-03 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one |
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 | | 3KG | | Name: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one | | Formula: | C20 H13 F3 N4 O | | SMILES: | FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C=C4 | | InChi: | InChI=1S/C20H13F3N4O/c21-20(22,23)14-5-4-8-16(13-14)26-12-10-18(28)19(25-26)17-9-11-24-27(17)15-6-2-1-3-7-15/h1-13H | | Definition date: | 2014-09-03 | | Last modified: | 2014-11-14 | | Release date: | 2014-11-19 | | Identifier: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one |
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