22612662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 17 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 24 24 25 26 26 27 27 29 29 30 30 31 32 33 33 34 34 34 35 37 37 38 39 41 41 41 42 42 42 43 43 43 44 44 44 36 21 23 25 41 28 32 42 35 43 38 44 40 80 40 22 23 23 28 60 27 29 34 14 15 19 45 16 46 47 17 48 49 18 50 51 18 52 53 54 55 20 56 57 21 58 59 22 24 25 26 33 32 61 28 31 30 37 31 35 62 36 36 63 40 64 65 38 39 66 39 67 68 69 70 74 75 76 71 72 73 77 78 79 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 14.2688 10.0817 12.8599 8.4939 12.4417 4.5981 2.866 6.3638 5.0746 10.0817 8.4939 6.4103 12.5463 12.4417 13.4598 13.2508 14.2688 14.1643 11.7373 11.8418 11.0328 11.0328 9.4939 11.8418 12.7553 11.7373 6.9939 7.9939 5.4641 5.4641 6.4103 12.5463 13.5644 6.721 4.5981 13.4598 4.5981 3.732 3.732 6.0531 13.7734 13.2508 3.732 2 12.6111 11.8458 12.17 13.9058 13.1131 12.8048 13.5975 14.8648 14.5406 14.3143 14.7828 11.1413 11.4655 12.4378 12.1136 8.1839 11.1709 6.6029 14.1308 7.1035 7.2679 4.5981 3.1951 13.5212 14.3398 14.0256 4.042 3.1951 3.422 13.6152 13.7524 12.8863 1.69 1.4631 2.31 5.9497 3.1137 -0.5464 -0.0509 -1.4695 3.9272 1.3966 0.3966 -4.0535 -2.8968 1.0716 0.2626 -1.4082 -2.4075 -3.402 -2.0008 -3.9898 -2.5886 -3.5831 -1.8197 -0.8252 -0.2374 0.7626 0.2626 1.3504 0.9436 2.3449 -0.6034 -0.6034 -1.1034 -0.1034 0.2013 2.9327 1.5314 -2.3587 0.3966 2.5259 -1.6034 -0.1034 -1.1034 -3.103 -0.4576 4.515 1.8966 -0.1034 -1.7909 -3.2311 -3.9593 -1.5701 -1.4868 -4.4205 -4.5038 -2.7594 -2.0313 -4.1847 -3.5398 -1.6488 -2.377 -0.9961 -0.2679 0.7995 2.5971 0.7906 1.2792 -2.8466 -2.0667 -2.2234 -1.4134 -1.024 -0.7098 0.1088 2.4335 2.2066 1.3596 4.0134 4.8794 5.0166 0.4335 -0.4134 -0.6404 -4.515 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 12 12 21 24 24 25 26 27 29 29 30 30 32 33 35 37 38 21 23 22 23 27 29 22 25 26 33 32 31 30 37 31 35 36 36 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 961 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BEEFD88F66F3E5BEBB94312A6EC11BDAE9A7F8DDF3DE05400103000A48000A80020600149000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-4,5-dimethoxy-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxyindol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxyindol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H36ClN3O7S/c1-40-24-12-11-22-19(30(24)43-4)14-23(36(22)17-28(37)38)31(39)35-32-34-29(20-15-26(42-3)21(33)16-25(20)41-2)27(44-32)13-10-18-8-6-5-7-9-18/h11-12,14-16,18H,5-10,13,17H2,1-4H3,(H,37,38)(H,34,35,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNMAHODWYDYBNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 641.1962494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H36ClN3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 641.1962494 44 0 0 0 0 0 0 0 1 -1