PC-Compounds ::= { { id { id cid 72946667 }, atoms { aid { 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 }, element { cl, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 7, top 13, bottom 22, below 59, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 8372, 10, -3 }, { 56646, 10, -4 }, { 39915, 10, -4 }, { 66305, 10, -4 }, { 114464, 10, -4 }, { 87543, 10, -4 }, { 61822, 10, -4 }, { 86324, 10, -4 }, { 92122, 10, -4 }, { 111002, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 38876, 10, -4 }, { 3673, 10, -3 }, { 2, 10, 0 }, { 52163, 10, -4 }, { 49575, 10, -4 }, { 68893, 10, -4 }, { 78552, 10, -4 }, { 82136, 10, -4 }, { 94711, 10, -4 }, { 98416, 10, -4 }, { 101004, 10, -4 }, { 94832, 10, -4 }, { 108293, 10, -4 }, { 110881, 10, -4 }, { 9742, 10, -3 }, { 101125, 10, -4 }, { 8452, 10, -3 }, { 114586, 10, -4 }, { 117174, 10, -4 }, { 103713, 10, -4 }, { 11359, 10, -3 }, { 97543, 10, -4 }, { 80712, 10, -4 }, { 87267, 10, -4 }, { 124341, 10, -4 }, { 83959, 10, -4 }, { 3673, 10, -3 }, { 51016, 10, -4 }, { 5082, 10, -3 }, { 28478, 10, -4 }, { 33444, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 56547, 10, -4 }, { 63427, 10, -4 }, { 55041, 10, -4 }, { 78759, 10, -4 }, { 110514, 10, -4 }, { 80674, 10, -4 }, { 120709, 10, -4 }, { 123298, 10, -4 }, { 101491, 10, -4 }, { 117492, 10, -4 }, { 1015, 10, -2 }, { 74585, 10, -4 }, { 123371, 10, -4 }, { 130465, 10, -4 }, { 125311, 10, -4 }, { 89748, 10, -4 }, { 81738, 10, -4 }, { 78171, 10, -4 } }, y { { -41692, 10, -4 }, { 27674, 10, -4 }, { 23191, 10, -4 }, { 25086, 10, -4 }, { 10556, 10, -4 }, { 32356, 10, -4 }, { 8355, 10, -4 }, { 19131, 10, -4 }, { 4026, 10, -4 }, { -19289, 10, -4 }, { 87, 10, -2 }, { -5783, 10, -4 }, { 3872, 10, -4 }, { -10134, 10, -4 }, { -5783, 10, -4 }, { 319, 10, -4 }, { 3872, 10, -4 }, { -14902, 10, -4 }, { -8811, 10, -4 }, { -10611, 10, -4 }, { 10943, 10, -4 }, { 20602, 10, -4 }, { 15426, 10, -4 }, { 12838, 10, -4 }, { 3502, 10, -4 }, { 13685, 10, -4 }, { -3746, 10, -4 }, { 21456, 10, -4 }, { -13082, 10, -4 }, { -2181, 10, -4 }, { 19892, 10, -4 }, { 30792, 10, -4 }, { -20853, 10, -4 }, { -14552, 10, -4 }, { -9953, 10, -4 }, { 27664, 10, -4 }, { 38564, 10, -4 }, { 36999, 10, -4 }, { -30634, 10, -4 }, { -24248, 10, -4 }, { -32343, 10, -4 }, { 8992, 10, -4 }, { 41692, 10, -4 }, { 149, 10, -2 }, { -761, 10, -3 }, { 15, 10, -2 }, { -16187, 10, -4 }, { -2223, 10, -4 }, { 5479, 10, -4 }, { -1476, 10, -4 }, { 9698, 10, -4 }, { 2796, 10, -4 }, { -20275, 10, -4 }, { -18198, 10, -4 }, { -13786, 10, -4 }, { -13786, 10, -4 }, { -6702, 10, -4 }, { -16502, 10, -4 }, { 15327, 10, -4 }, { 2366, 10, -4 }, { 33662, 10, -4 }, { -1698, 10, -4 }, { 3607, 10, -4 }, { -9689, 10, -4 }, { -8983, 10, -4 }, { 26694, 10, -4 }, { 44352, 10, -4 }, { 41818, 10, -4 }, { -35407, 10, -4 }, { -25194, 10, -4 }, { 2868, 10, -4 }, { 8022, 10, -4 }, { 15116, 10, -4 }, { 43914, 10, -4 }, { 4748, 10, -3 }, { 3947, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 21, 24, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 34, 36, 37, 39, 40 }, aid2 { 24, 26, 25, 26, 33, 35, 22, 25, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 40, 38, 38, 41, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 993, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FB8000400000000000000000000000001600000003C60 C1830000000000B1FC00001E02100800000D2EC19F263FDEF7CC1600A80337F77C0082882D3737 A009D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798E8EC8E84000008020A00008800041004 340000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-adamantyl)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimetho xyphenyl)imidazole-4-carbonyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-adamantyl)-2-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dime thoxyphenyl)-4-imidazolyl]-oxomethyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-adamantyl)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimet hoxyphenyl)imidazole-4-carbonyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-adamantyl)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimet hoxyphenyl)imidazole-4-carbonyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-adamantyl)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-di methoxyphenyl)imidazol-4-yl]carbonylamino]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-adamantyl)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimetho xyphenyl)imidazole-4-carbonyl]amino]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H33ClN4O5/c1-42-26-4-3-5-27(43-2)29(26)31-36-2 4(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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NQOMQCQXEWTTBR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "600.2139479" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H33ClN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "601.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O) NC(C5C6CC7CC(C6)CC5C7)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O) NC(C5C6CC7CC(C6)CC5C7)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "600.2139479" } }, count { heavy-atom 43, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }