9938915 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 17 17 16 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 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 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 23 23 24 25 25 26 26 28 28 29 29 30 31 32 32 33 33 33 35 36 36 37 37 38 40 40 40 41 41 41 34 35 20 22 24 40 31 41 27 39 72 39 21 22 22 27 57 26 28 33 13 14 18 42 15 43 44 16 45 46 17 47 48 17 49 50 51 52 19 53 54 20 55 56 21 23 24 25 32 31 58 27 30 29 35 30 36 59 34 34 60 39 61 62 37 38 63 38 64 65 66 67 68 69 70 71 1 1 1 1 1 1 1 1 2 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 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 12.5368 2.3661 8.3497 11.1278 10.7097 6.7619 5.5271 3.8322 8.3497 6.7619 4.6783 10.8142 10.7097 11.7278 11.5187 12.5368 12.4323 10.0052 10.1097 9.3007 9.3007 7.7619 10.1097 11.0233 10.0052 5.2619 6.2619 3.732 3.732 4.6783 10.8142 11.8323 4.9889 11.7278 2.866 2.866 2 2 4.7827 12.0414 9.7962 10.879 10.1137 10.4379 12.1738 11.3811 11.0727 11.8654 13.1328 12.8086 12.5823 13.0507 9.4092 9.7334 10.7057 10.3815 6.4519 9.4388 4.8709 12.3987 5.5153 4.3698 2.866 1.4631 1.4631 11.7892 12.6078 12.2935 10.0483 9.2297 9.544 5.3992 3.2526 -2.3306 -0.4075 0.088 4.0661 -1.3306 -3.8661 -3.5089 1.2105 0.4015 -1.2693 -2.2686 -3.2631 -1.8619 -3.8509 -2.4497 -3.4442 -1.6808 -0.6863 -0.0985 0.9015 0.4015 1.4892 1.0825 2.4838 -0.4646 -0.4646 -0.9646 0.0354 0.3402 3.0716 1.6703 -2.2198 2.6648 -1.4646 0.5354 -0.9646 0.0354 -3.1983 -0.3187 4.4728 -1.652 -3.0922 -3.8204 -1.4312 -1.3479 -4.2816 -4.3649 -2.6206 -1.8924 -4.0458 -3.4009 -1.5099 -2.2381 -0.8572 -0.1291 0.9384 2.736 0.9295 1.4181 -2.5474 -2.2533 1.1554 -1.2746 0.3454 -0.8851 -0.5709 0.2477 5.0392 4.725 3.9064 -4.4728 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 11 11 20 23 23 24 25 26 28 28 29 29 31 32 35 36 37 20 22 21 22 26 28 21 24 25 32 31 30 29 35 30 36 34 34 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 898 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B3800460000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88E66F3E5BFBBD431286EC113D8E9A7F8C9F09E05000121000A08100A00024200141020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[7-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[7-chloro-2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[7-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[7-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[7-chloranyl-2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[7-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H31Cl2N3O5S/c1-39-23-15-21(32)24(40-2)14-19(23)27-25(12-11-17-7-4-3-5-8-17)41-30(33-27)34-29(38)22-13-18-9-6-10-20(31)28(18)35(22)16-26(36)37/h6,9-10,13-15,17H,3-5,7-8,11-12,16H2,1-2H3,(H,36,37)(H,33,34,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CYTJILBIJYVNEO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 615.1361477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H31Cl2N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.6 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=C(N3CC(=O)O)C(=CC=C4)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=C(N3CC(=O)O)C(=CC=C4)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 2021.05.07 615.1361477 41 0 0 0 0 0 0 0 1 -1