| YIF | Name: | 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol | Formula: | C17 H21 N O3 | SMILES: | OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1 | InChi: | InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 | Definition date: | 2023-06-19 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol |
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| YZV | Name: | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol | Formula: | C21 H29 F2 N5 O2 | SMILES: | FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCCCCc1nnn[NH]1 | InChi: | InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,20,29-30H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18-,20-/m0/s1 | Definition date: | 2023-03-06 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol |
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| UVF | Name: | 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | Formula: | C22 H24 N6 O2 | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12 | InChi: | InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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| UVU | Name: | 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione | Formula: | C25 H24 N8 O2 S | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12 | InChi: | InChI=1S/C25H24N8O2S/c1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18/h5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione |
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| UWC | Name: | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate | Formula: | C27 H32 N8 O5 | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12 | InChi: | InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1 | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate |
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| W62 | Name: | benzo[a]pyrene | Formula: | C20 H12 | SMILES: | c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 | InChi: | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H | Definition date: | 2023-09-26 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | benzo[a]pyrene |
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| UWL | Name: | 1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone | Formula: | C26 H28 Cl F N4 O2 | SMILES: | CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F | InChi: | InChI=1S/C26H28ClFN4O2/c1-3-20-22(10-7-16(2)29-20)34-15-24(33)32-13-11-21-26(31-12-5-4-6-23(31)30-21)25(32)18-9-8-17(27)14-19(18)28/h7-10,14,25H,3-6,11-13,15H2,1-2H3/t25-/m0/s1 | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone |
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| VBR | Name: | 6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid | Formula: | C10 H8 Cl N O2 | SMILES: | Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O | InChi: | InChI=1S/C10H8ClNO2/c1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5/h2-4,12H,1H3,(H,13,14) | Definition date: | 2023-03-01 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid |
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| UX3 | Name: | 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | Formula: | C28 H28 N6 O2 | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12 | InChi: | InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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| UXC | Name: | 3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione | Formula: | C18 H20 N6 O3 S | SMILES: | CCN1C(=O)NC(=O)c2n(CC3COC3)c(Cc4cn5cc(C)sc5n4)nc12 | InChi: | InChI=1S/C18H20N6O3S/c1-3-23-15-14(16(25)21-17(23)26)24(6-11-8-27-9-11)13(20-15)4-12-7-22-5-10(2)28-18(22)19-12/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,21,25,26) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione |
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| VRU | Name: | ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | Formula: | C23 H25 N5 O4 | SMILES: | CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4 | InChi: | InChI=1S/C23H25N5O4/c1-4-24-23(30)22-20(31-2)10-17(11-21(22)32-3)28-14-25-18-9-15(5-6-19(18)28)16-12-26-27(13-16)7-8-29/h5-6,9-14,29H,4,7-8H2,1-3H3,(H,24,30) | Definition date: | 2023-03-29 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide |
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| UXL | Name: | 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | Formula: | C20 H26 N6 O2 | SMILES: | CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc5n4)nc12 | InChi: | InChI=1S/C20H26N6O2/c1-2-25-18-17(19(27)23-20(25)28)26(11-13-6-5-7-13)16(22-18)10-14-12-24-9-4-3-8-15(24)21-14/h12-13H,2-11H2,1H3,(H,23,27,28) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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| VCZ | Name: | 3-acetamido-4-methoxy-benzoic acid | Formula: | C10 H11 N O4 | SMILES: | COc1ccc(cc1NC(C)=O)C(O)=O | InChi: | InChI=1S/C10H11NO4/c1-6(12)11-8-5-7(10(13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14) | Definition date: | 2023-03-01 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-acetamido-4-methoxy-benzoic acid |
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| 7Q6 | Name: | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate | Formula: | C10 H16 N5 O12 P3 Se | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3 | InChi: | InChI=1S/C10H16N5O12P3Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1 | Definition date: | 2023-03-08 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate |
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| QS0 | Name: | N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Formula: | C24 H27 N7 O | SMILES: | COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5 | InChi: | InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28) | Synonyms: | N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Definition date: | 2022-11-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine |
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| R7O | Name: | Gossypin | Formula: | C21 H20 O13 | SMILES: | OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 | Synonyms: | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one | Definition date: | 2022-11-17 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one |
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| SJ0 | Name: | N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide | Formula: | C23 H24 N6 O2 | SMILES: | CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)NC(=O)C1CC1 | InChi: | InChI=1S/C23H24N6O2/c1-28-6-4-15(13-28)14-31-21-12-25-18(11-24)9-20(21)17-5-7-29-19(8-17)10-22(27-29)26-23(30)16-2-3-16/h5,7-10,12,15-16H,2-4,6,13-14H2,1H3,(H,26,27,30)/t15-/m1/s1 | Definition date: | 2023-08-25 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide |
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| T0L | Name: | 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid | Formula: | C16 H9 Cl N2 O2 | SMILES: | OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N | InChi: | InChI=1S/C16H9ClN2O2/c17-14-2-1-9(5-11(14)8-18)13-6-10(16(20)21)7-15-12(13)3-4-19-15/h1-7,19H,(H,20,21) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid |
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| T0X | Name: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid | Formula: | C17 H11 Cl N2 O2 | SMILES: | Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N | InChi: | InChI=1S/C17H11ClN2O2/c1-9-13(17(21)22)7-14(12-4-5-20-16(9)12)10-2-3-15(18)11(6-10)8-19/h2-7,20H,1H3,(H,21,22) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid |
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| T1L | Name: | 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide | Formula: | C24 H20 Cl N3 O4 S | SMILES: | Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)c(Oc5ccccn5)c4 | InChi: | InChI=1S/C24H20ClN3O4S/c1-14-18(24(29)28-33(30,31)16-6-7-16)13-19(17-9-11-27-23(14)17)15-5-8-20(25)21(12-15)32-22-4-2-3-10-26-22/h2-5,8-13,16,27H,6-7H2,1H3,(H,28,29) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide |
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| T2F | Name: | 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid | Formula: | C16 H12 Cl N O2 | SMILES: | Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)cc3 | InChi: | InChI=1S/C16H12ClNO2/c1-9-13(16(19)20)8-14(12-6-7-18-15(9)12)10-2-4-11(17)5-3-10/h2-8,18H,1H3,(H,19,20) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid |
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| T2O | Name: | 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide | Formula: | C19 H17 Cl N2 O3 S | SMILES: | Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)cc4 | InChi: | InChI=1S/C19H17ClN2O3S/c1-11-16(19(23)22-26(24,25)14-6-7-14)10-17(15-8-9-21-18(11)15)12-2-4-13(20)5-3-12/h2-5,8-10,14,21H,6-7H2,1H3,(H,22,23) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide |
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| T3I | Name: | 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide | Formula: | C18 H18 Cl N3 O3 S | SMILES: | CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)cc2)c3cc[nH]c3c1C | InChi: | InChI=1S/C18H18ClN3O3S/c1-11-15(18(23)21-26(24,25)22(2)3)10-16(14-8-9-20-17(11)14)12-4-6-13(19)7-5-12/h4-10,20H,1-3H3,(H,21,23) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide |
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| T3U | Name: | 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide | Formula: | C22 H20 Cl N5 O4 S | SMILES: | CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C | InChi: | InChI=1S/C22H20ClN5O4S/c1-13-16(22(29)27-33(30,31)28(2)3)11-17(15-6-7-26-21(13)15)14-4-5-18(23)19(10-14)32-20-12-24-8-9-25-20/h4-12,26H,1-3H3,(H,27,29) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide |
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| T4C | Name: | 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid | Formula: | C15 H10 Cl N O2 | SMILES: | OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3 | InChi: | InChI=1S/C15H10ClNO2/c16-11-3-1-9(2-4-11)13-7-10(15(18)19)8-14-12(13)5-6-17-14/h1-8,17H,(H,18,19) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid |
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