PC-Compound ::= { id { id cid 69366819 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 12, 22, 14, 23, 9, 10, 13, 8, 9, 26, 10, 18, 11, 18, 8, 10, 11, 12, 24, 25, 15, 14, 16, 17, 15, 27, 19, 28, 20, 29, 30, 21, 31, 21, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 28718, 10, -4 }, { 2856, 10, -3 }, { 6374, 10, -3 }, { 46419, 10, -4 }, { 72334, 10, -4 }, { 64011, 10, -4 }, { 5508, 10, -3 }, { 46419, 10, -4 }, { 5508, 10, -3 }, { 6374, 10, -3 }, { 5524, 10, -3 }, { 37319, 10, -4 }, { 724, 10, -2 }, { 37239, 10, -4 }, { 4626, 10, -3 }, { 724, 10, -2 }, { 8106, 10, -3 }, { 72469, 10, -4 }, { 8106, 10, -3 }, { 89721, 10, -4 }, { 89721, 10, -4 }, { 2, 10, 0 }, { 28521, 10, -4 }, { 59065, 10, -4 }, { 51094, 10, -4 }, { 4105, 10, -3 }, { 46284, 10, -4 }, { 67031, 10, -4 }, { 8106, 10, -3 }, { 77898, 10, -4 }, { 8106, 10, -3 }, { 9509, 10, -3 }, { 9509, 10, -3 }, { 16962, 10, -4 }, { 14595, 10, -4 }, { 23038, 10, -4 }, { 22321, 10, -4 }, { 28497, 10, -4 }, { 34721, 10, -4 } }, y { { 257, 10, -4 }, { -20226, 10, -4 }, { 10226, 10, -4 }, { 10226, 10, -4 }, { -4722, 10, -4 }, { -19817, 10, -4 }, { -4775, 10, -4 }, { 225, 10, -4 }, { 15226, 10, -4 }, { 225, 10, -4 }, { -1519, 10, -3 }, { -4843, 10, -4 }, { 15226, 10, -4 }, { -15259, 10, -4 }, { -20467, 10, -4 }, { 25226, 10, -4 }, { 10226, 10, -4 }, { -14638, 10, -4 }, { 30226, 10, -4 }, { 15226, 10, -4 }, { 25226, 10, -4 }, { -4643, 10, -4 }, { -30226, 10, -4 }, { 19975, 10, -4 }, { 19975, 10, -4 }, { 13325, 10, -4 }, { -26667, 10, -4 }, { 28326, 10, -4 }, { 4025, 10, -4 }, { -17632, 10, -4 }, { 36426, 10, -4 }, { 12126, 10, -4 }, { 28326, 10, -4 }, { 762, 10, -4 }, { -768, 10, -3 }, { -10048, 10, -4 }, { -30202, 10, -4 }, { -36425, 10, -4 }, { -30249, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 7, 8, 11, 12, 13, 13, 14, 16, 17, 19, 20 }, aid2 { 10, 18, 11, 18, 8, 10, 11, 12, 15, 14, 16, 17, 15, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 404, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB0000000000000000000000000000000000000003C7881 000000000000B1F400001E00100000000C0C819E0637F6F7C81400A003266364008288293122A0 09D8A03FEC988F2E62C4F9DB85342A6EC01BDAE827B0D0130E2040010204025000408002040804 A000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C17H16N4O2/c1-22-13-8-12-14-15(16(13)23-2)20-10-21( 17(14)19-9-18-12)11-6-4-3-5-7-11/h3-9,20H,10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZSHMIWOWXQWUMV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 308127326, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C17H16N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30833454, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C2=C3C(=C1)N=CN=C3N(CN2)C4=CC=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C2=C3C(=C1)N=CN=C3N(CN2)C4=CC=CC=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 595, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 308127326, 10, -6 } } }, count { heavy-atom 23, 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 4 } }