PC-Compounds ::= { { id { id cid 69172505 }, 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 }, element { cl, o, o, o, n, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 15, 15, 16, 16, 17, 19, 19, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 27, 17, 24, 18, 29, 28, 30, 13, 14, 12, 21, 20, 21, 20, 37, 38, 21, 43, 44, 12, 13, 15, 12, 14, 20, 16, 19, 18, 31, 17, 32, 18, 22, 23, 25, 33, 26, 34, 28, 35, 36, 27, 39, 27, 40, 41, 42, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 80683, 10, -4 }, { 87202, 10, -4 }, { 69464, 10, -4 }, { 113164, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 38183, 10, -4 }, { 25381, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 60522, 10, -4 }, { 78443, 10, -4 }, { 78523, 10, -4 }, { 69502, 10, -4 }, { 65683, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 60683, 10, -4 }, { 75682, 10, -4 }, { 95844, 10, -4 }, { 65683, 10, -4 }, { 80683, 10, -4 }, { 75683, 10, -4 }, { 104523, 10, -4 }, { 60784, 10, -4 }, { 121843, 10, -4 }, { 55117, 10, -4 }, { 83776, 10, -4 }, { 54483, 10, -4 }, { 78783, 10, -4 }, { 9184, 10, -3 }, { 9981, 10, -3 }, { 31984, 10, -4 }, { 41345, 10, -4 }, { 62583, 10, -4 }, { 86882, 10, -4 }, { 108526, 10, -4 }, { 100556, 10, -4 }, { 2, 10, 0 }, { 25405, 10, -4 }, { 63864, 10, -4 }, { 55403, 10, -4 }, { 57705, 10, -4 }, { 124923, 10, -4 }, { 127225, 10, -4 }, { 118764, 10, -4 } }, y { { -4265, 10, -3 }, { 27442, 10, -4 }, { 37683, 10, -4 }, { 22342, 10, -4 }, { -3009, 10, -4 }, { 12337, 10, -4 }, { -3217, 10, -4 }, { -17073, 10, -4 }, { 12232, 10, -4 }, { 11991, 10, -4 }, { -3009, 10, -4 }, { 6991, 10, -4 }, { 6991, 10, -4 }, { -8009, 10, -4 }, { 22406, 10, -4 }, { 12059, 10, -4 }, { 22475, 10, -4 }, { 27683, 10, -4 }, { -16669, 10, -4 }, { -8356, 10, -4 }, { 7199, 10, -4 }, { -2533, 10, -3 }, { -1667, 10, -3 }, { 22408, 10, -4 }, { -3399, 10, -3 }, { -2533, 10, -3 }, { -3399, 10, -3 }, { 27375, 10, -4 }, { 4265, 10, -3 }, { 27308, 10, -4 }, { 25444, 10, -4 }, { 8897, 10, -4 }, { -2533, 10, -3 }, { -113, 10, -2 }, { 17674, 10, -4 }, { 17644, 10, -4 }, { -17146, 10, -4 }, { -22407, 10, -4 }, { -39359, 10, -4 }, { -2533, 10, -3 }, { 32109, 10, -4 }, { 3214, 10, -3 }, { 9153, 10, -4 }, { 18432, 10, -4 }, { 48031, 10, -4 }, { 45729, 10, -4 }, { 37269, 10, -4 }, { 21927, 10, -4 }, { 30388, 10, -4 }, { 32689, 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 { 5, 5, 6, 6, 7, 7, 10, 10, 10, 11, 11, 11, 13, 15, 16, 17, 19, 19, 22, 23, 25, 26 }, aid2 { 13, 14, 12, 21, 20, 21, 12, 13, 15, 12, 14, 20, 16, 18, 17, 18, 22, 23, 25, 26, 27, 27 } } } } } }, 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 { 553, 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 8 }, { 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 6 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1FE00001E02100000000C0EA19E2233F6F6481400A003266264008288292127 A009982036EE988D2EE2C5FBDB863C2AEEC01BCAE827B0D0F30E24400102000240004880020400 048000000000000000'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 "5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5 ,4-c]quinoline-2,4-diamine" }, { 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 "5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5 ,4-c]quinoline-2,4-diamine" }, { 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 "5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5 ,4-c]quinoline-2,4-diamine" }, { 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 "5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5 ,4-c]quinoline-2,4-diamine" }, { 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 "5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5 ,4-c]quinoline-2,4-diamine" }, { 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-amino-5-(4-chlorophenyl)-9-methoxy-8-(2-methoxyethoxy)p yrimido[5,4-c]quinolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20ClN5O3/c1-28-7-8-30-16-10-14-13(9-15(16)29- 2)19-17(20(23)27-21(24)26-19)18(25-14)11-3-5-12(22)6-4-11/h3-6,9-10H,7-8H2,1-2 H3,(H4,23,24,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XEGVKAMLSOVOAW-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 { 32, 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 "425.1254672" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)N=C(C3=C2N=C(N=C3N)N)C4=CC=C(C=C4)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C2C(=C1)N=C(C3=C2N=C(N=C3N)N)C4=CC=C(C=C4)Cl)OC" }, { 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 { 118, 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 "425.1254672" } }, count { heavy-atom 30, 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 } } }