9895836 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 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 2 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 24 24 25 26 26 27 27 29 29 30 30 31 32 33 33 34 34 34 36 37 37 38 38 41 41 41 42 42 42 35 36 39 21 23 25 41 32 42 28 40 72 40 22 23 23 28 58 27 29 34 14 15 19 43 16 44 45 17 46 47 18 48 49 18 50 51 52 53 20 54 55 21 56 57 22 24 25 26 33 32 59 28 31 30 36 31 37 60 35 35 61 40 62 63 38 39 64 39 65 66 67 68 69 70 71 1 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 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 3.2321 2 9.2157 9.9577 13.6119 7.6279 6.3931 4.6982 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 10.8712 11.8893 6.1279 7.1279 4.5981 4.5981 5.5443 12.6983 11.6803 5.855 12.5938 3.732 3.732 2.866 2.866 5.6488 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 11.6154 6.3813 5.2359 3.732 2.3291 9.2366 9.7884 10.4698 14.0565 14.9225 14.7853 6.9824 -2.8435 -2.7245 0.1416 0.8166 -2.4814 -0.8545 -1.7244 -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 -2.0747 -0.6734 -0.8584 -0.8584 -1.3584 -0.3584 -0.0537 -1.2612 -2.6625 -2.6137 -2.2558 -1.8584 0.1416 -1.3584 -0.3584 -3.5922 -3.476 -1.4423 2.9299 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 -3.2791 -2.9413 -2.6472 0.7616 -1.6684 -3.4112 -4.0926 -3.5408 -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 4 4 10 10 12 12 21 24 24 25 26 27 29 29 30 30 32 33 36 37 38 21 23 22 23 27 29 22 25 26 33 32 31 30 36 31 37 35 35 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 933 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 00000371E07B3800460000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBBD431286EC113D8E9A7F8C9F09E05004121008A08100A00824201141020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5,7-dichloro-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-[5,7-dichloro-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-[5,7-dichloro-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-[5,7-dichloro-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-[5,7-bis(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-[5,7-dichloro-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/C30H30Cl3N3O5S/c1-40-23-14-20(32)24(41-2)13-19(23)27-25(9-8-16-6-4-3-5-7-16)42-30(34-27)35-29(39)22-11-17-10-18(31)12-21(33)28(17)36(22)15-26(37)38/h10-14,16H,3-9,15H2,1-2H3,(H,37,38)(H,34,35,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZNSWXRZLJRSGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.097175 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H30Cl3N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.0 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=CC(=CC(=C4N3CC(=O)O)Cl)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=CC(=CC(=C4N3CC(=O)O)Cl)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 2021.05.07 649.097175 42 0 0 0 0 0 0 0 1 -1