10233878 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 91 92 93 94 95 96 17 16 8 8 8 8 8 8 8 7 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 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 23 25 25 26 27 27 28 28 30 30 31 31 32 33 34 34 35 35 36 36 36 38 38 39 39 40 41 41 41 42 42 42 44 44 44 45 45 45 46 46 46 47 47 47 48 48 49 49 37 22 24 26 44 33 45 29 43 85 43 48 95 49 96 23 24 24 29 65 28 30 36 46 47 90 15 16 20 50 17 51 52 18 53 54 19 55 56 19 57 58 59 60 21 61 62 22 63 64 23 25 26 27 34 33 66 29 32 31 35 32 38 67 37 37 68 40 41 43 69 70 39 71 40 42 72 73 74 75 76 77 78 79 80 81 82 83 84 48 86 87 49 88 89 91 92 93 94 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 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 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 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 91 92 93 94 95 96 11.9398 7.7526 8.4946 12.1488 6.1648 4.93 3.2351 9.3278 4.1316 7.7526 6.1648 4.0812 6.7297 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 5.6648 3.135 3.135 4.0812 11.2353 10.2172 2.269 4.3919 11.1307 2.269 1.403 1.403 1.7691 0.5369 4.1857 8.3901 12.9578 7.5957 5.8637 8.4618 4.9977 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 10.1524 4.9182 3.7728 2.269 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 7.9943 7.1972 6.2622 5.4652 6.7297 8.0632 8.8603 4.5991 5.3962 9.8647 3.5947 1.4165 5.0766 1.7786 3.4055 2.5356 0 0.3572 12.1531 12.1531 3.4586 4.2676 2.5968 11.6531 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 3.4016 2.9016 3.9016 4.2063 2.9988 1.5975 2.4016 1.6463 2.0042 4.4016 3.9016 2.9016 1.5355 4.4016 0.6678 0.784 2.8177 12.1531 12.1531 11.6531 11.6531 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 0.9809 1.3187 1.6128 5.0216 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 12.628 12.628 12.628 12.628 11.0331 11.1782 11.1782 11.1782 11.1782 11.8431 11.8431 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 12 12 22 25 25 26 27 28 30 30 31 31 33 34 35 38 39 22 24 23 24 28 30 23 26 27 34 33 32 31 35 32 38 37 37 40 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 954 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EE1DE2633DFF3CC1608AC0325F27C0082F8A9672F7901D8B5BE6FD88E76F3E5BFBB9431286ED113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000 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-hydroxyethylamino)ethanol 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-hydroxyethylamino)ethanol 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-hydroxyethylamino)ethanol 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-hydroxyethylamino)ethanol 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-hydroxyethylamino)ethanol 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-hydroxyethylamino)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H36ClN3O5S.C4H11NO2/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;6-3-1-5-2-4-7/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);5-7H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YJKHKHDMOPQPHB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 714.2853987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H47ClN4O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 715.3 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(CO)NCCO 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(CO)NCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 714.2853987 49 0 0 0 0 0 0 0 2 -1