11136112 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 85 86 87 88 89 90 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 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 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 17 17 17 18 18 18 19 20 22 22 23 23 24 24 25 26 26 27 27 29 30 30 30 31 31 32 32 33 34 34 35 35 36 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 37 19 21 25 45 38 39 28 33 46 38 20 21 21 28 62 23 24 30 12 13 17 47 14 48 49 15 50 51 16 52 53 16 54 55 56 57 18 58 59 19 60 61 20 22 25 26 27 31 28 29 34 33 63 29 32 64 38 65 66 36 40 35 67 37 37 68 36 41 69 42 43 44 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 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 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 85 86 87 88 89 90 13.4028 9.2157 9.9577 5.4978 7.6279 13.6119 4.2366 9.2157 7.6279 5.5443 11.6803 12.5938 11.5757 13.4028 12.3847 13.2983 10.8712 10.9758 10.1667 10.1667 8.6279 10.9758 4.5981 6.1279 10.8712 11.8893 4.5981 7.1279 5.5443 5.855 3.732 3.732 12.6983 11.6803 2.866 2.866 12.5938 5.1871 6.4763 3.2321 2 7.4548 6.2701 6.6825 9.8532 14.4209 11.1139 12.2471 13.0398 11.3039 10.9797 13.6746 13.9988 12.7314 11.9388 13.9168 13.4483 10.5994 10.2753 11.2476 11.5717 7.3179 11.9541 5.7369 6.2375 6.4019 3.732 11.6154 2.3291 2.6952 2.9222 3.7691 2.31 1.4631 1.69 7.3269 8.0615 7.5826 5.6634 6.1422 6.8767 7.2892 6.8104 6.0758 9.2366 9.7884 10.4698 14.0565 14.9225 14.7853 -2.2269 1.4332 -1.8648 -3.6919 -1.1078 -0.2379 -3.052 -0.1848 0.6242 -1.0466 3.2943 2.8876 4.2888 3.4754 4.8766 4.4699 2.7065 1.712 1.1242 0.1242 0.6242 -0.4636 -0.7418 -0.2418 -1.4581 -0.0568 0.2582 -0.2418 0.5629 -1.9971 -1.2418 0.7582 -0.6446 -2.0459 0.2582 -0.7418 -1.6391 -2.7414 -3.8981 -2.1079 0.7582 -4.1043 -4.8766 -2.9196 -2.8594 -0.8257 3.5465 2.3736 2.4569 4.8461 4.1179 2.9181 3.6462 5.3906 5.3073 4.4266 5.0715 3.2638 2.5356 1.1548 1.8829 1.1611 0.5598 1.1522 -2.485 -1.705 1.3782 -2.6625 -1.0518 -1.7979 -2.6449 -2.4178 1.2951 1.0682 0.2213 -4.711 -4.2322 -3.4976 -4.7488 -5.4833 -5.0045 -3.0475 -2.3129 -2.7917 -2.7946 -3.476 -2.9242 -1.3273 -1.1901 -0.3241 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 10 19 22 22 23 23 24 25 26 27 27 31 32 33 34 35 19 21 20 21 23 24 20 25 26 27 31 29 34 33 29 32 36 35 37 37 36 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 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 1 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 00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100000000D4EC1DE2633DFF3CC1408AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBB9731286EC113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetate 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]-5,7-dimethyl-1-indolyl]acetic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoate 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]-5,7-dimethyl-indol-1-yl]acetic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H44ClN3O5S/c1-21-15-22(2)33-24(16-21)17-27(40(33)20-31(41)45-36(3,4)5)34(42)39-35-38-32(25-18-29(44-7)26(37)19-28(25)43-6)30(46-35)14-13-23-11-9-8-10-12-23/h15-19,23H,8-14,20H2,1-7H3,(H,38,39,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKNLYDRRHDAELE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 665.2690204 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H44ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 666.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)C=C(N2CC(=O)OC(C)(C)C)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)C=C(N2CC(=O)OC(C)(C)C)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 665.2690204 46 0 0 0 0 0 0 0 1 -1