22612578 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 81 82 83 84 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 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 22 22 23 24 24 25 25 27 27 27 28 28 29 29 29 30 31 31 32 32 33 34 34 34 36 36 36 37 37 38 38 39 39 39 40 40 41 42 42 42 43 43 43 35 18 21 23 42 30 43 26 44 84 44 20 21 21 26 60 25 27 28 12 13 14 45 15 46 47 16 48 49 18 19 50 17 51 52 17 53 54 55 56 20 57 58 59 22 23 24 31 30 61 26 33 29 62 63 32 37 34 64 65 35 35 66 33 38 67 36 68 69 39 70 71 40 72 41 73 44 74 75 41 76 77 78 79 80 81 82 83 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 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 14 11 18 19 50 3 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 81 82 83 84 12.5368 8.3497 9.0917 12.7458 6.7619 3.9174 2.6282 8.3497 6.7619 4.6783 10.0052 9.0917 10.8142 10.1097 8.9871 10.7097 9.7962 9.3007 11.0233 9.3007 7.7619 10.1097 10.0052 11.0233 5.2619 6.2619 4.9889 3.732 4.3211 11.8323 10.8142 3.732 4.6783 4.6318 11.7278 3.9639 2.866 2.866 4.2746 2 2 8.9871 13.5549 3.6067 10.5716 8.9417 8.4732 11.4102 11.086 10.1745 8.3912 8.7154 10.8597 11.3282 9.3502 10.1429 11.2755 11.5897 10.7711 6.4519 11.0881 5.3715 5.5359 3.9385 3.7742 10.7494 4.8709 5.0143 5.1787 3.5814 3.417 2.866 2.866 4.6571 4.8215 1.4631 1.4631 9.6037 8.9223 8.3705 13.9193 14.0565 13.1904 3.5033 5.193 1.5328 4.8309 3.2039 0.6098 -5.3639 -4.2072 3.1508 2.3418 0.6711 0.2595 -0.1472 -0.3283 1.254 -1.1417 -1.3228 -1.7295 1.8418 1.6608 2.8418 2.3418 3.4296 4.4241 3.0229 1.4758 1.4758 -0.2795 0.9758 -1.0238 3.6107 5.0119 1.9758 2.2805 -1.9743 4.6052 -2.7186 0.4758 2.4758 -3.6691 0.9758 1.9758 5.8254 3.7917 -4.4134 0.5117 0.4544 -0.1905 -0.4992 0.229 1.8706 -0.9708 -1.699 -1.9244 -1.2795 -2.1602 -2.2435 1.0944 1.913 2.2272 2.8788 2.4063 -0.7674 0.0126 -0.5359 -1.3158 5.6285 2.8698 -2.4622 -1.6823 -2.2307 -3.0106 -0.1442 3.0958 -4.157 -3.3771 0.6658 2.2858 5.8902 6.442 5.7606 3.2901 4.1561 4.2933 -5.8254 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 10 14 18 22 22 23 24 25 28 28 30 31 32 32 37 38 40 18 21 20 21 25 28 19 20 23 24 31 30 33 32 37 35 35 33 38 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 941 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88C66F3E5BFBB9471286EC113C8E9A7F8C9F09E85000101000A08000A00020200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(1-cyclohexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]hexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(1-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(1-cyclohexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H40ClN3O5S/c1-21(22-12-6-4-7-13-22)32-31(24-19-29(43-3)25(35)20-28(24)42-2)36-34(44-32)37-33(41)27-18-23-14-9-10-15-26(23)38(27)17-11-5-8-16-30(39)40/h9-10,14-15,18-22H,4-8,11-13,16-17H2,1-3H3,(H,39,40)(H,36,37,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FJVCPESVYDRHGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 637.2377203 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H40ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCCCC1)C2=C(N=C(S2)NC(=O)C3=CC4=CC=CC=C4N3CCCCCC(=O)O)C5=CC(=C(C=C5OC)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCCCC1)C2=C(N=C(S2)NC(=O)C3=CC4=CC=CC=C4N3CCCCCC(=O)O)C5=CC(=C(C=C5OC)Cl)OC 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 2021.05.07 637.2377203 44 1 0 1 0 0 0 0 1 -1