PC-Compounds ::= { { id { id cid 54713981 }, 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 }, element { o, o, o, n, n, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 17, 17, 18, 19, 19, 19, 20 }, aid2 { 15, 37, 13, 16, 40, 7, 10, 13, 18, 38, 39, 7, 8, 21, 22, 23, 24, 9, 25, 26, 12, 27, 28, 11, 14, 15, 17, 19, 29, 30, 16, 18, 31, 16, 20, 32, 20, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, 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 }, conformers { { x { { 60682, 10, -4 }, { 78003, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 78003, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 86663, 10, -4 }, { 34022, 10, -4 }, { 75449, 10, -4 }, { 71463, 10, -4 }, { 54577, 10, -4 }, { 58562, 10, -4 }, { 63237, 10, -4 }, { 67222, 10, -4 }, { 84109, 10, -4 }, { 80124, 10, -4 }, { 71897, 10, -4 }, { 75882, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 83563, 10, -4 }, { 92033, 10, -4 }, { 89763, 10, -4 }, { 28665, 10, -4 }, { 66052, 10, -4 }, { 2, 10, 0 }, { 25405, 10, -4 }, { 83372, 10, -4 } }, y { { 3595, 10, -3 }, { 595, 10, -3 }, { 2595, 10, -3 }, { 595, 10, -3 }, { 5708, 10, -4 }, { -905, 10, -3 }, { -405, 10, -3 }, { -1905, 10, -3 }, { -2405, 10, -3 }, { 1095, 10, -3 }, { 2095, 10, -3 }, { -3405, 10, -3 }, { 1095, 10, -3 }, { 5603, 10, -4 }, { 2595, 10, -3 }, { 2095, 10, -3 }, { 26297, 10, -4 }, { 10742, 10, -4 }, { -3905, 10, -3 }, { 21158, 10, -4 }, { -10127, 10, -4 }, { -3224, 10, -4 }, { -2973, 10, -4 }, { -9876, 10, -4 }, { -17973, 10, -4 }, { -24876, 10, -4 }, { -25127, 10, -4 }, { -18224, 10, -4 }, { -32973, 10, -4 }, { -39876, 10, -4 }, { -596, 10, -4 }, { 32496, 10, -4 }, { -44419, 10, -4 }, { -4215, 10, -3 }, { -33681, 10, -4 }, { 24279, 10, -4 }, { 3905, 10, -3 }, { 8788, 10, -4 }, { -491, 10, -4 }, { 2285, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 10, 11, 11, 13, 14, 15, 17, 18 }, aid2 { 10, 13, 11, 14, 15, 17, 16, 18, 16, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 395, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07330000000000000000000000000000000000000003040 00000000000000810000001E00100800000C0CC1980432C0834002008802255250028200002122 00088800486CC80A2622C0D1D184700866D601D8D90790D0210E08000000040200001000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-amino-1-hexyl-3,4-dihydroxy-quinolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-amino-1-hexyl-3,4-dihydroxy-2-quinolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-amino-1-hexyl-3,4-dihydroxyquinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-amino-1-hexyl-3,4-dihydroxyquinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-azanyl-1-hexyl-3,4-bis(oxidanyl)quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-amino-1-hexyl-3,4-dihydroxy-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H20N2O3/c1-2-3-4-5-8-17-12-9-10(16)6-7-11(12)1 3(18)14(19)15(17)20/h6-7,9,18-19H,2-5,8,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CZXVGLFPDIFLOK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 24, 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 "276.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 868, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.14739250" } }, count { heavy-atom 20, 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 } } }