9852980 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 17 17 16 9 9 9 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 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 3 3 4 5 6 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 24 26 26 27 27 28 28 29 30 30 31 31 33 34 34 35 35 35 36 37 37 38 38 39 39 44 44 44 45 45 45 40 41 23 25 42 42 42 29 44 32 36 45 43 75 43 24 25 25 32 61 27 28 35 16 17 21 46 18 47 48 19 49 50 20 51 52 20 53 54 55 56 22 57 58 23 59 60 24 26 29 30 32 33 31 34 37 36 62 33 38 63 39 42 43 64 65 40 40 67 41 66 41 68 69 70 71 72 73 74 1 1 1 1 1 1 1 1 1 2 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 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 13.4207 2 7.9645 3.732 2.732 4.732 10.2561 7.86 12.6072 7.1441 7.5013 8.7735 6.9939 5.5443 9.1683 10.1628 8.5805 10.5696 8.9873 9.9818 8.7616 9.3494 8.9426 9.4426 7.86 10.4372 6.1279 4.5981 10.8439 11.0249 4.5981 6.9939 5.5443 3.732 5.855 12.0195 11.8384 3.732 2.866 12.4262 2.866 3.732 6.8335 10.6628 13.6018 8.5517 10.1196 10.7644 8.0665 8.1498 11.0836 11.0003 9.0305 8.3857 10.539 9.8109 8.2476 8.3309 9.8634 9.7801 6.457 10.7728 5.7369 5.2411 5.8344 3.732 12.0906 2.3291 10.0964 10.915 11.2292 13.537 14.2184 13.6666 6.7301 -0.2278 -1.1461 0.8484 -5.1461 -4.1461 -4.1461 -1.6368 -2.1461 1.5993 -5.0581 -3.3633 -0.5528 -0.6461 -2.9508 3.6924 3.797 4.5015 4.7105 5.415 5.5196 2.7789 1.9699 1.0563 0.1903 -0.1461 0.0858 -2.1461 -2.6461 -0.8278 0.8948 -1.6461 -1.6461 -1.3414 -3.1461 -3.9013 0.7903 -0.9323 -1.1461 -2.6461 -0.1233 -1.6461 -4.1461 -4.1076 -2.5503 1.4948 3.6276 3.1785 3.647 4.8482 4.0555 4.3638 5.1565 6.0335 5.565 5.7913 6.1155 3.1256 2.3329 1.6232 2.4159 -0.3361 1.4612 -0.752 -3.9887 -4.521 -0.5261 -1.4987 -2.9561 -2.8025 -3.1167 -2.2981 0.8782 1.43 2.1114 -5.5196 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 12 12 14 14 23 26 26 27 28 28 29 30 31 31 34 36 37 38 39 23 25 24 25 27 28 24 29 30 33 31 34 37 36 33 38 39 40 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3980460000000000000000000000000162C000003060C000000000005801FC00001F06100800000D0EC1DE3633DFF3CC1608AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E05004321000A08000A00864200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-chloro-2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-7-(trifluoromethyl)-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-chloranyl-2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H30Cl2F3N3O5S/c1-43-23-14-21(33)24(44-2)13-19(23)27-25(9-8-16-6-4-3-5-7-16)45-30(37-27)38-29(42)22-11-17-10-18(32)12-20(31(34,35)36)28(17)39(22)15-26(40)41/h10-14,16H,3-9,15H2,1-2H3,(H,40,41)(H,37,38,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YJYRFYGFCXFFOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.1235321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H30Cl2F3N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 684.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=CC(=CC(=C4N3CC(=O)O)C(F)(F)F)Cl)CCC5CCCCC5)OC)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=CC(=CC(=C4N3CC(=O)O)C(F)(F)F)Cl)CCC5CCCCC5)OC)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.1235321 45 0 0 0 0 0 0 0 1 -1