 | | H8U | | Name: | Paraherquamide A | | Formula: | C28 H35 N3 O5 | | SMILES: | CN1C(=O)[C]23C[CH]4C(C)(C)[C]5(C[C]14CN2CC[C]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56 | | InChi: | InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1 | | Definition date: | 2020-11-27 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 |
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 | | ZOV | | Name: | 3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine | | Formula: | C19 H15 N5 S2 | | SMILES: | Cc1cc(n(C)n1)c1cnc(N)c2c1scc2c1cc2ncsc2cc1 | | InChi: | InChI=1S/C19H15N5S2/c1-10-5-15(24(2)23-10)12-7-21-19(20)17-13(8-25-18(12)17)11-3-4-16-14(6-11)22-9-26-16/h3-9H,1-2H3,(H2,20,21) | | Synonyms: | GSK'843 | | Definition date: | 2021-05-18 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine |
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 | | Z6V | | Name: | Vimseltinib | | Formula: | C23 H25 N7 O2 | | SMILES: | Cn1cc(cn1)c1nccc(Oc2ccc(nc2C)C2=CN=C(NC(C)C)N(C)C2=O)c1 | | InChi: | InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27) | | Synonyms: | 3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one | | Definition date: | 2021-04-09 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one |
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 | | YOD | | Name: | (1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide | | Formula: | C25 H36 N2 O S | | SMILES: | O=C(NC1CCC(N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc1 | | InChi: | InChI=1S/C25H36N2OS/c1-29-17-23-11-18-12-24(14-23,19-5-3-2-4-6-19)16-25(13-18,15-23)22(28)27-21-9-7-20(26)8-10-21/h2-6,18,20-21H,7-17,26H2,1H3,(H,27,28)/t18-,20-,21-,23-,24+,25-/m0/s1 | | Definition date: | 2021-03-17 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide |
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 | | YPM | | Name: | (1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide | | Formula: | C29 H36 N2 O | | SMILES: | O=C(NC1CCC(N)CC1)C12CC3CC(CC(C3)(C1)c1ccccc1)(C2)c1ccccc1 | | InChi: | InChI=1S/C29H36N2O/c30-24-11-13-25(14-12-24)31-26(32)29-17-21-15-27(19-29,22-7-3-1-4-8-22)18-28(16-21,20-29)23-9-5-2-6-10-23/h1-10,21,24-25H,11-20,30H2,(H,31,32)/t21-,24-,25-,27-,28+,29- | | Definition date: | 2021-03-19 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide |
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 | | YPS | | Name: | (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide | | Formula: | C26 H38 N2 O2 | | SMILES: | O=C(NC1CCC(N)CC1)C12CC3CC(CC(COCC)(C3)C1)(C2)c1ccccc1 | | InChi: | InChI=1S/C26H38N2O2/c1-2-30-18-24-12-19-13-25(15-24,20-6-4-3-5-7-20)17-26(14-19,16-24)23(29)28-22-10-8-21(27)9-11-22/h3-7,19,21-22H,2,8-18,27H2,1H3,(H,28,29)/t19-,21-,22-,24-,25+,26-/m0/s1 | | Definition date: | 2021-03-19 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide |
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 | | UKM | | Name: | (1R)-1-hydroxybutane-1-sulfonic acid | | Formula: | C4 H10 O4 S | | SMILES: | C(CCC)(O)S(=O)(O)=O | | InChi: | InChI=1S/C4H10O4S/c1-2-3-4(5)9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/t4-/m1/s1 | | Definition date: | 2020-05-20 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (1R)-1-hydroxybutane-1-sulfonic acid |
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 | | HFX | | Name: | 1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one | | Formula: | C9 H9 Cl O2 S2 | | SMILES: | C[S](=O)c1sc(Cl)c2CCCC(=O)c12 | | InChi: | InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1 | | Definition date: | 2021-01-06 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 1-chloranyl-3-methylsulfinyl-6,7-dihydro-5~{H}-2-benzothiophen-4-one |
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 | | UOM | | Name: | 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile | | Formula: | C21 H24 N4 O | | SMILES: | CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3 | | InChi: | InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3 | | Definition date: | 2020-05-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile |
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 | | UOP | | Name: | 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide | | Formula: | C19 H20 N6 O | | SMILES: | CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3 | | InChi: | InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26) | | Definition date: | 2020-05-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide |
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 | | UOS | | Name: | 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one | | Formula: | C19 H23 Cl N4 O | | SMILES: | c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl | | InChi: | InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3 | | Definition date: | 2020-05-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one |
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 | | S8W | | Name: | ~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide | | Formula: | C22 H24 N8 O | | SMILES: | CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN | | InChi: | InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1 | | Definition date: | 2020-11-11 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | ~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide |
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 | | S92 | | Name: | 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C24 H26 N10 O | | SMILES: | O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4 | | InChi: | InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35) | | Definition date: | 2020-11-11 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 7-(cyclopropylamino)-5-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1-(2-piperidin-1-ylethyl)-1,2,3-triazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | S9B | | Name: | isoquinoline-5-carboxylic acid | | Formula: | C10 H7 N O2 | | SMILES: | OC(=O)c1cccc2cnccc12 | | InChi: | InChI=1S/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13) | | Definition date: | 2020-11-12 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | isoquinoline-5-carboxylic acid |
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 | | XJ3 | | Name: | N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | | Formula: | C25 H34 N6 O2 | | SMILES: | CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C | | InChi: | InChI=1S/C25H34N6O2/c1-16-23(22-17(2)31-33-18(22)3)29-25(30-24(16)28-21-8-12-32-13-9-21)20-7-5-6-19(14-20)15-27-11-10-26-4/h5-7,14,21,26-27H,8-13,15H2,1-4H3,(H,28,29,30) | | Definition date: | 2019-01-10 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | ~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine |
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 | | XJ4 | | Name: | N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | | Formula: | C26 H30 N6 O | | SMILES: | CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C | | InChi: | InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31) | | Definition date: | 2019-01-10 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | ~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine |
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 | | TV8 | | Name: | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol | | Formula: | C12 H17 N5 O4 | | SMILES: | CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3OC | | InChi: | InChI=1S/C12H17N5O4/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,13,14,15)/t6-,8+,9-,12-/m1/s1 | | Definition date: | 2021-01-13 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol |
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 | | J1O | | Name: | 4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid | | Formula: | C10 H20 N O8 P | | SMILES: | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCCC(O)=O | | InChi: | InChI=1S/C10H20NO8P/c1-10(2,6-19-20(16,17)18)8(14)9(15)11-5-3-4-7(12)13/h8,14H,3-6H2,1-2H3,(H,11,15)(H,12,13)(H2,16,17,18)/t8-/m0/s1 | | Definition date: | 2021-03-19 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid |
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 | | J8F | | Name: | 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile | | Formula: | C19 H17 N3 O | | SMILES: | CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+ | | Definition date: | 2021-04-23 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile |
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 | | J8L | | Name: | 4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile | | Formula: | C19 H20 N6 | | SMILES: | CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C19H20N6/c1-24(2)8-9-25(3)19-14-22-18(13-23-19)10-17(12-21)16-6-4-15(11-20)5-7-16/h4-7,10,13-14H,8-9H2,1-3H3/b17-10+ | | Definition date: | 2021-04-23 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
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 | | J8O | | Name: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile | | Formula: | C17 H15 N5 O | | SMILES: | CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+ | | Definition date: | 2021-04-23 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
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 | | J8R | | Name: | 4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile | | Formula: | C18 H16 N4 O | | SMILES: | CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile |
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 | | J8U | | Name: | 4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile | | Formula: | C21 H22 N4 | | SMILES: | CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile |
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 | | J8X | | Name: | (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile | | Formula: | C19 H17 N3 O2 | | SMILES: | CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2 | | InChi: | InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile |
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 | | J93 | | Name: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile | | Formula: | C19 H15 N3 O S2 | | SMILES: | CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N | | InChi: | InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile |
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