9852832 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 17 16 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 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 5 5 6 6 7 8 8 9 9 10 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 28 28 30 30 31 32 32 33 34 34 35 35 35 36 36 37 37 38 40 40 40 41 41 41 43 43 43 44 44 44 45 45 45 46 46 39 21 23 25 43 29 33 44 42 82 42 46 89 22 23 23 29 62 27 28 35 45 87 88 14 15 19 47 16 48 49 17 50 51 18 52 53 18 54 55 56 57 20 58 59 21 60 61 22 24 25 26 34 33 63 29 31 30 32 31 36 64 38 40 39 39 67 42 65 66 37 68 38 41 69 70 71 72 73 74 75 76 77 78 79 80 81 46 83 84 85 86 1 1 1 1 1 2 1 1 1 1 2 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 1 1 2 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 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 11.9398 7.7526 8.4946 6.1648 12.1488 4.93 3.2351 5.4307 7.7526 6.1648 4.0812 8.0288 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 5.6648 3.135 4.0812 2.269 11.2353 10.2172 4.3919 2.269 1.403 1.403 11.1307 1.7691 0.5369 4.1857 8.3901 12.9578 7.1627 6.2967 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 10.1524 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 7.5612 6.7642 5.8982 6.6952 8.5657 8.0288 4.8937 1.4165 5.0766 1.7786 2.5356 3.4055 0 0.3572 12.153 3.4586 4.2676 2.5968 11.653 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 3.4016 3.9016 4.2063 2.4016 2.9988 1.5975 1.6463 4.4016 3.9016 2.9016 2.0042 1.5355 4.4016 0.6678 0.784 2.8177 12.153 11.653 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 0.9809 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 11.1781 11.1781 11.963 11.033 11.843 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 21 24 24 25 26 27 28 28 30 30 32 33 34 36 37 21 23 22 23 27 28 22 25 26 34 33 31 30 32 31 36 38 39 39 37 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 935 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07FB800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EE1DE2633DFF3CC1608AC0325F27C0082F8A9672F7901D8B5BE6FD88E76F3E5BFBB9431286ED113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanylethanol;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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H36ClN3O5S.C2H7NO/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;3-1-2-4/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);4H,1-3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COILIDFWUDVRLY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.2591840 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H43ClN4O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.2 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(CO)N 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)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 177 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.2591840 46 0 0 0 0 0 0 0 2 -1