22612551 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 35 36 36 37 37 40 40 40 41 41 41 34 38 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 63 38 64 38 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 1 2 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 13.4028 2 9.2157 11.9938 11.5757 7.6279 5.4978 4.2086 9.2157 7.6279 5.5443 11.6803 11.5757 12.5938 12.3847 13.4028 13.2983 10.8712 10.9758 10.1667 10.1667 8.6279 10.9758 11.8893 10.8712 6.1279 7.1279 4.5981 4.5981 5.5443 11.6803 12.6983 5.855 12.5938 3.732 3.732 2.866 2.866 5.1871 12.9074 10.6622 11.1139 10.9797 11.3039 13.0398 12.2471 11.9388 12.7314 13.9988 13.6746 13.4483 13.9168 10.2753 10.5994 11.5717 11.2476 7.3179 10.3048 5.7369 13.2647 6.2375 6.4019 3.732 3.732 2.3291 12.6552 13.4738 13.1596 10.9144 10.0958 10.41 5.0837 3.2042 0.4871 -0.4559 0.0396 4.0177 -1.3789 -3.963 -2.8062 1.1621 0.3531 -1.3176 -2.317 -3.3115 -1.9102 -3.8993 -2.498 -3.4926 -1.7292 -0.7347 -0.1469 0.8531 0.3531 1.4409 1.0342 2.4354 -0.5129 -0.5129 -1.0129 -0.0129 0.2918 3.0232 1.6219 -2.2682 2.6165 -1.5129 0.4871 -1.0129 -0.0129 -3.0125 -0.3671 4.4245 -2.5692 -3.1406 -3.8688 -1.4796 -1.3962 -4.33 -4.4133 -2.6689 -1.9408 -4.0941 -3.4493 -1.5583 -2.2864 -0.9056 -0.1774 0.89 2.6876 0.8811 1.3698 -2.7561 -1.9762 -2.1329 1.1071 -1.3229 -0.9335 -0.6193 0.1993 4.9909 4.6766 3.8581 -4.4245 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 00000371E07B3800460000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E05004121000A08000A00824200141000000000000000 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]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]-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]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]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]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]indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H31Cl2N3O5S/c1-39-24-15-21(32)25(40-2)14-20(24)28-26(11-8-17-6-4-3-5-7-17)41-30(33-28)34-29(38)23-13-18-12-19(31)9-10-22(18)35(23)16-27(36)37/h9-10,12-15,17H,3-8,11,16H2,1-2H3,(H,36,37)(H,33,34,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VBRYWAAVGGWBTI-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