72946667 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 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 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 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 13 14 14 14 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 25 26 27 27 28 28 29 29 30 30 31 32 33 34 34 35 36 36 37 37 38 39 39 40 40 42 42 42 43 43 43 41 22 61 22 23 31 42 32 43 21 23 60 24 26 25 26 27 33 35 13 16 17 44 13 18 19 45 21 46 16 18 20 47 17 19 20 48 49 50 51 52 53 54 55 56 57 58 22 59 24 25 62 28 29 30 31 32 33 34 35 63 36 37 39 40 64 65 38 66 38 67 68 41 69 41 70 71 72 73 74 75 76 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 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 21 7 13 22 59 3 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 8.372 5.6646 3.9915 6.6305 11.4464 8.7543 6.1822 8.6324 9.2122 11.1002 3.673 4.5092 4.5092 2.9819 2.8368 2.9819 2.8368 3.8876 3.673 2 5.2163 4.9575 6.8893 7.8552 8.2136 9.4711 9.8416 10.1004 9.4832 10.8293 11.0881 9.742 10.1125 8.452 11.4586 11.7174 10.3713 11.359 9.7543 8.0712 8.7267 12.4341 8.3959 3.673 5.1016 5.082 2.8478 3.3444 2.6383 2.3885 2.6247 2.2262 3.5782 4.4127 3.303 4.043 1.5188 1.8068 5.6547 6.3427 5.5041 7.8759 11.0514 8.0674 12.0709 12.3298 10.1491 11.7492 10.15 7.4585 12.3371 13.0465 12.5311 8.9748 8.1738 7.8171 -4.1692 2.7674 2.3191 2.5086 1.0556 3.2356 0.8355 1.9131 0.4026 -1.9289 0.87 -0.5783 0.3872 -1.0134 -0.5783 0.0319 0.3872 -1.4902 -0.8811 -1.0611 1.0943 2.0602 1.5426 1.2838 0.3502 1.3685 -0.3746 2.1456 -1.3082 -0.2181 1.9892 3.0792 -2.0853 -1.4552 -0.9953 2.7664 3.8564 3.6999 -3.0634 -2.4248 -3.2343 0.8992 4.1692 1.49 -0.761 0.15 -1.6187 -0.2223 0.5479 -0.1476 0.9698 0.2796 -2.0275 -1.8198 -1.3786 -1.3786 -0.6702 -1.6502 1.5327 0.2366 3.3662 -0.1698 0.3607 -0.9689 -0.8983 2.6694 4.4352 4.1818 -3.5407 -2.5194 0.2868 0.8022 1.5116 4.3914 4.748 3.947 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 21 24 27 27 28 28 29 29 30 31 32 33 34 36 37 39 40 24 26 25 26 33 35 22 25 29 30 31 32 33 34 35 36 37 39 40 38 38 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 993 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000400000000000000000000000001600000003C60C1830000000000B1FC00001E02100800000D2EC19F263FDEF7CC1600A80337F77C0082882D3737A009D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798E8EC8E84000008020A00008800041004340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-adamantyl)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-adamantyl)-2-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)-4-imidazolyl]-oxomethyl]amino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-adamantyl)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-adamantyl)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-adamantyl)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazol-4-yl]carbonylamino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-adamantyl)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H33ClN4O5/c1-42-26-4-3-5-27(43-2)29(26)31-36-24(16-38(31)25-8-9-35-23-15-21(34)6-7-22(23)25)32(39)37-30(33(40)41)28-19-11-17-10-18(13-19)14-20(28)12-17/h3-9,15-20,28,30H,10-14H2,1-2H3,(H,37,39)(H,40,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NQOMQCQXEWTTBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.2139479 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H33ClN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC(C5C6CC7CC(C6)CC5C7)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC(C5C6CC7CC(C6)CC5C7)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.2139479 43 1 0 1 0 0 0 0 1 -1