PC-Compounds ::= { { id { id cid 50919370 }, 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 }, 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, 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, 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 }, aid2 { 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 }, 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, 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 } }, 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 }, conformers { { x { { 67922, 10, -4 }, { 40609, 10, -4 }, { 55872, 10, -4 }, { 53544, 10, -4 }, { 84658, 10, -4 }, { 105909, 10, -4 }, { 55054, 10, -4 }, { 75802, 10, -4 }, { 84136, 10, -4 }, { 9868, 10, -3 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 38876, 10, -4 }, { 3673, 10, -3 }, { 2, 10, 0 }, { 4768, 10, -3 }, { 5928, 10, -3 }, { 69242, 10, -4 }, { 74392, 10, -4 }, { 85008, 10, -4 }, { 88984, 10, -4 }, { 93579, 10, -4 }, { 83834, 10, -4 }, { 98983, 10, -4 }, { 93405, 10, -4 }, { 102325, 10, -4 }, { 88682, 10, -4 }, { 73423, 10, -4 }, { 103831, 10, -4 }, { 101976, 10, -4 }, { 110897, 10, -4 }, { 110723, 10, -4 }, { 83455, 10, -4 }, { 6799, 10, -3 }, { 7304, 10, -3 }, { 84484, 10, -4 }, { 115786, 10, -4 }, { 3673, 10, -3 }, { 51016, 10, -4 }, { 33444, 10, -4 }, { 28478, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 5861, 10, -3 }, { 42214, 10, -4 }, { 7197, 10, -3 }, { 102176, 10, -4 }, { 7048, 10, -3 }, { 11003, 10, -3 }, { 101868, 10, -4 }, { 11632, 10, -3 }, { 116037, 10, -4 }, { 86524, 10, -4 }, { 61791, 10, -4 }, { 90683, 10, -4 }, { 84376, 10, -4 }, { 78285, 10, -4 }, { 114816, 10, -4 }, { 12191, 10, -3 }, { 116756, 10, -4 } }, y { { -41761, 10, -4 }, { 35662, 10, -4 }, { 34327, 10, -4 }, { 806, 10, -4 }, { 31762, 10, -4 }, { 2732, 10, -4 }, { 1806, 10, -3 }, { 15673, 10, -4 }, { 1803, 10, -4 }, { -24435, 10, -4 }, { 2376, 10, -3 }, { 9276, 10, -4 }, { 18932, 10, -4 }, { 9276, 10, -4 }, { 4925, 10, -4 }, { 18932, 10, -4 }, { 15378, 10, -4 }, { 157, 10, -4 }, { 6249, 10, -4 }, { 4449, 10, -4 }, { 28591, 10, -4 }, { 8997, 10, -4 }, { 8126, 10, -4 }, { -446, 10, -4 }, { 11765, 10, -4 }, { -6943, 10, -4 }, { 16916, 10, -4 }, { -15514, 10, -4 }, { -7117, 10, -4 }, { 26914, 10, -4 }, { 12068, 10, -4 }, { -24261, 10, -4 }, { -15172, 10, -4 }, { -15864, 10, -4 }, { 32065, 10, -4 }, { 17218, 10, -4 }, { 27217, 10, -4 }, { -33271, 10, -4 }, { -24059, 10, -4 }, { -33169, 10, -4 }, { 41761, 10, -4 }, { 1168, 10, -4 }, { 2996, 10, -3 }, { 7449, 10, -4 }, { 12837, 10, -4 }, { -1128, 10, -4 }, { 24758, 10, -4 }, { 17855, 10, -4 }, { 20539, 10, -4 }, { 13583, 10, -4 }, { -5215, 10, -4 }, { -3138, 10, -4 }, { 1273, 10, -4 }, { 1273, 10, -4 }, { 8358, 10, -4 }, { -1443, 10, -4 }, { 23139, 10, -4 }, { 41651, 10, -4 }, { -6153, 10, -4 }, { -1803, 10, -4 }, { -9715, 10, -4 }, { -15972, 10, -4 }, { 38264, 10, -4 }, { 14212, 10, -4 }, { 3041, 10, -3 }, { -38658, 10, -4 }, { -23927, 10, -4 }, { 41869, 10, -4 }, { 4796, 10, -3 }, { 41653, 10, -4 }, { -4956, 10, -4 }, { 198, 10, -4 }, { 7291, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 23, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 35, 36, 38, 39 }, aid2 { 23, 25, 24, 25, 32, 34, 24, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 37, 37, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 991, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07FB8000400000000000000000000000001600000003C60 C1830000000000B1FC00001E02100800000D8EC19F263FDEF7CC1600A80337F77C0082882D3737 A009D821BE7ED88E6FFAC5FBFB9474A86FD417D8E8E798E8FC8E84000008020A00009800041004 340000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazo le-4-carbonyl]amino]adamantane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)-4-i midazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imida zole-4-carbonyl]amino]adamantane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imida zole-4-carbonyl]amino]adamantane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)im idazol-4-yl]carbonylamino]adamantane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazo le-4-carbonyl]amino]adamantane-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H31ClN4O5/c1-41-26-4-3-5-27(42-2)28(26)29-35-2 4(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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YIBAQVBOESAWHM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "586.1982978" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H31ClN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "587.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O) NC5(C6CC7CC(C6)CC5C7)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O) NC5(C6CC7CC(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 "2021.10.14" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "586.1982978" } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }