22612671 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 17 16 8 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 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 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 24 25 25 26 27 27 28 28 30 31 31 32 32 32 33 34 35 35 36 36 37 39 39 39 41 41 41 42 42 42 43 43 43 38 20 22 26 41 33 42 29 34 43 40 79 40 21 22 22 29 59 24 25 32 13 14 18 44 15 45 46 16 47 48 17 49 50 17 51 52 53 54 19 55 56 20 57 58 21 23 26 27 29 30 28 31 35 34 60 30 33 61 36 39 40 62 63 37 38 38 64 37 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 1 2 1 1 2 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 12.5368 8.3497 9.0917 2.866 6.7619 12.7458 5.5271 3.8322 8.3497 6.7619 4.6783 10.8142 11.7278 10.7097 12.5368 11.5187 12.4323 10.0052 10.1097 9.3007 9.3007 7.7619 10.1097 5.2619 3.732 10.0052 11.0233 3.732 6.2619 4.6783 2.866 4.9889 2.866 11.8323 10.8142 2 2 11.7278 2.3661 4.7827 8.9871 2 13.5549 10.879 11.3811 12.1738 10.4379 10.1137 12.8086 13.1328 11.8654 11.0727 13.0507 12.5823 9.7334 9.4092 10.3815 10.7057 6.4519 11.0881 4.8709 5.5153 4.3698 10.7494 1.4631 1.4631 1.8292 2.0562 2.9031 8.3705 8.9223 9.6037 2.31 1.4631 1.69 13.1904 14.0565 13.9193 6.1163 -2.8435 0.8166 -2.4814 1.1416 -1.7244 -0.8545 -4.26 -3.9028 -0.8014 0.0076 -1.6632 2.6777 2.271 3.6722 2.8587 4.26 3.8533 2.0899 1.0954 0.5076 -0.4924 0.0076 -1.0802 -0.8584 -1.3584 -2.0747 -0.6734 -0.3584 -0.8584 -0.0537 -1.8584 -2.6137 0.1416 -1.2612 -2.6625 -1.3584 -0.3584 -2.2558 -2.7245 -3.5922 -3.476 1.6416 -1.4423 2.0611 1.757 1.8403 4.2295 3.5013 2.3015 3.0296 4.774 4.6907 3.81 4.4549 2.6472 1.919 0.5381 1.2663 0.5445 -0.0568 0.5356 -2.9413 -2.6472 -3.2791 -1.6684 -0.0484 -2.4146 -3.2615 -3.0344 -3.4112 -4.0926 -3.5408 2.1785 1.9516 1.1046 -1.9439 -1.8067 -0.9407 -4.0674 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 11 20 23 23 24 25 25 26 27 28 28 31 33 34 35 36 20 22 21 22 24 25 21 26 27 30 28 31 35 34 30 33 36 37 38 38 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 943 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88E66F3E5BFBB9431286EC11BD8E9A7F8DDF3DE25000303000A08004A00060600141000000000000000 IUPAC Name Allowed 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]-4-methoxy-7-methyl-indol-1-yl]acetic acid 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]-4-methoxy-7-methyl-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4-methoxy-7-methylindol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4-methoxy-7-methylindol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4-methoxy-7-methyl-indol-1-yl]ethanoic acid 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]-4-methoxy-7-methyl-indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H36ClN3O6S/c1-18-10-12-24(40-2)21-14-23(36(30(18)21)17-28(37)38)31(39)35-32-34-29(20-15-26(42-4)22(33)16-25(20)41-3)27(43-32)13-11-19-8-6-5-7-9-19/h10,12,14-16,19H,5-9,11,13,17H2,1-4H3,(H,37,38)(H,34,35,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IXSKIUYWZMHWPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 625.2013347 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H36ClN3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C(C=C1)OC)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C(C=C1)OC)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 625.2013347 43 0 0 0 0 0 0 0 1 -1