50919370 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 17 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 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 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 14 14 14 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 22 23 24 25 26 26 27 27 28 28 29 29 30 31 32 33 33 34 35 35 36 36 37 38 38 39 39 41 41 41 42 42 42 40 21 58 21 22 30 41 31 42 13 22 57 23 25 24 25 26 32 34 13 16 17 43 13 18 19 44 21 16 19 20 45 17 18 20 46 47 48 49 50 51 52 53 54 55 56 23 24 59 27 28 29 30 31 32 33 34 60 35 36 38 39 61 62 37 63 37 64 65 40 66 40 67 68 69 70 71 72 73 1 1 1 2 2 1 1 1 1 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 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 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 6.7922 4.0609 5.5872 5.3544 8.4658 10.5909 5.5054 7.5802 8.4136 9.868 3.673 4.5092 4.5092 2.8368 2.9819 2.8368 2.9819 3.8876 3.673 2 4.768 5.928 6.9242 7.4392 8.5008 8.8984 9.3579 8.3834 9.8983 9.3405 10.2325 8.8682 7.3423 10.3831 10.1976 11.0897 11.0723 8.3455 6.799 7.304 8.4484 11.5786 3.673 5.1016 3.3444 2.8478 2.6247 2.2262 2.6383 2.3885 3.5782 4.4127 3.303 4.043 1.5188 1.8068 5.861 4.2214 7.197 10.2176 7.048 11.003 10.1868 11.632 11.6037 8.6524 6.1791 9.0683 8.4376 7.8285 11.4816 12.191 11.6756 -4.1761 3.5662 3.4327 0.0806 3.1762 0.2732 1.806 1.5673 0.1803 -2.4435 2.376 0.9276 1.8932 0.9276 0.4925 1.8932 1.5378 0.0157 0.6249 0.4449 2.8591 0.8997 0.8126 -0.0446 1.1765 -0.6943 1.6916 -1.5514 -0.7117 2.6914 1.2068 -2.4261 -1.5172 -1.5864 3.2065 1.7218 2.7217 -3.3271 -2.4059 -3.3169 4.1761 0.1168 2.996 0.7449 1.2837 -0.1128 2.4758 1.7855 2.0539 1.3583 -0.5215 -0.3138 0.1273 0.1273 0.8358 -0.1443 2.3139 4.1651 -0.6153 -0.1803 -0.9715 -1.5972 3.8264 1.4212 3.041 -3.8658 -2.3927 4.1869 4.796 4.1653 -0.4956 0.0198 0.7291 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 23 26 26 27 27 28 28 29 30 31 32 33 35 36 38 39 23 25 24 25 32 34 24 28 29 30 31 32 33 34 35 36 38 39 37 37 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 991 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB8000400000000000000000000000001600000003C60C1830000000000B1FC00001E02100800000D8EC19F263FDEF7CC1600A80337F77C0082882D3737A009D821BE7ED88E6FFAC5FBFB9474A86FD417D8E8E798E8FC8E84000008020A00009800041004340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]adamantane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)-4-imidazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]adamantane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]adamantane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazol-4-yl]carbonylamino]adamantane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]adamantane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H31ClN4O5/c1-41-26-4-3-5-27(42-2)28(26)29-35-24(16-37(29)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)36-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,36,38)(H,39,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIBAQVBOESAWHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.1982978 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H31ClN4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 587.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.1982978 42 0 0 0 0 0 0 0 1 -1