60196406 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 17 16 9 9 9 8 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 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 2 2 3 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 25 27 27 28 29 29 30 30 31 31 32 32 34 35 35 36 36 36 37 38 38 39 39 40 40 41 43 43 43 44 44 44 46 46 46 47 47 47 48 42 24 26 48 48 48 28 46 33 37 47 45 85 45 49 86 49 25 26 26 33 65 30 31 36 17 18 22 50 19 51 52 20 53 54 21 55 56 21 57 58 59 60 23 61 62 24 63 64 25 27 28 29 38 37 66 33 34 32 35 34 39 67 41 43 45 68 69 42 42 71 40 70 41 44 72 73 74 75 76 77 78 79 80 81 82 83 84 49 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 2 1 1 1 1 2 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 11.9398 7.7526 5.5282 5.1622 6.5282 8.4946 6.1648 12.1488 4.93 3.2351 7.7603 6.8942 7.7526 6.1648 4.0812 10.2172 11.1307 10.1127 11.9398 10.9217 11.8352 9.4082 9.5127 8.7037 8.7037 7.1648 9.5127 9.4082 10.4262 4.6648 3.135 3.135 5.6648 4.0812 2.269 4.3919 11.2353 10.2172 2.269 1.403 1.403 11.1307 1.7691 0.5369 4.1857 8.3901 12.9578 6.0282 6.8942 9.6508 10.784 11.5767 9.8409 9.5167 12.2115 12.5357 11.2684 10.4757 12.4537 11.9852 9.1364 8.8122 9.7845 10.1087 5.8548 10.4911 4.2738 4.9182 3.7728 2.269 10.1524 0.866 1.2321 1.4591 2.306 0.8469 0 0.2269 7.7735 8.3253 9.0067 12.5934 13.4594 13.3223 5.5193 8.2972 1.4165 5.0766 12.7651 11.3991 11.0331 1.7786 2.5356 3.4055 0 0.3572 11.8991 13.3991 3.4586 4.2676 2.5968 6.9377 6.531 7.9322 7.1187 8.52 8.1133 6.3499 5.3554 4.7676 3.7676 4.2676 3.1798 2.1853 3.5866 3.4016 2.9016 3.9016 3.4016 4.2063 2.4016 1.6463 2.9988 1.5975 4.4016 3.9016 2.9016 2.0042 1.5355 4.4016 0.6678 0.784 2.8177 11.8991 12.3991 7.1899 6.017 6.1003 8.4895 7.7613 6.5615 7.2896 9.034 8.9507 8.07 8.7148 6.9072 6.179 4.7981 5.5263 4.8045 4.2032 4.7956 1.3187 1.6128 5.0216 0.9809 2.5916 1.8454 0.9985 1.2256 4.9385 4.7116 3.8646 0.8488 0.1674 0.7192 2.3161 2.4533 3.3193 0.1926 12.2091 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 13 13 15 15 24 27 27 28 29 30 31 31 32 32 35 37 38 39 40 24 26 25 26 30 31 25 28 29 38 37 34 32 35 34 39 41 42 42 40 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07F3980440000000000000000000000000162C000003060C000000000005801FC00001F06100800000D0EC1DE3633DFF3CC1608AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000 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]-5,7-dimethyl-indol-1-yl]acetic acid;2,2,2-trifluoroacetic 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]-5,7-dimethyl-1-indolyl]acetic acid;2,2,2-trifluoroacetic 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]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetic 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]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetic 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]-5,7-dimethyl-indol-1-yl]ethanoic acid;2,2,2-tris(fluoranyl)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]-5,7-dimethyl-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H36ClN3O5S.C2HF3O2/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJGBTZUTZSMGCO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.1992839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37ClF3N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 168 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.1992839 49 0 0 0 0 0 0 0 2 -1