PC-Compounds ::= { { id { id cid 54692859 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 35, 15, 36, 12, 20, 7, 8, 12, 17, 20, 34, 9, 22, 23, 10, 13, 11, 24, 25, 14, 16, 19, 26, 27, 15, 17, 28, 15, 18, 29, 18, 30, 31, 32, 33, 21, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { 72622, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 28602, 10, -4 }, { 72622, 10, -4 }, { 3732, 10, -3 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 55022, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 45961, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 66516, 10, -4 }, { 70501, 10, -4 }, { 87388, 10, -4 }, { 83402, 10, -4 }, { 75176, 10, -4 }, { 79161, 10, -4 }, { 55094, 10, -4 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 86842, 10, -4 }, { 95312, 10, -4 }, { 93042, 10, -4 }, { 37344, 10, -4 }, { 77991, 10, -4 }, { 95312, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { 2845, 10, -3 }, { 1845, 10, -3 }, { -155, 10, -3 }, { 13175, 10, -4 }, { -155, 10, -3 }, { -1792, 10, -4 }, { -1155, 10, -3 }, { 345, 10, -3 }, { -1655, 10, -3 }, { 1345, 10, -3 }, { -2655, 10, -3 }, { 345, 10, -3 }, { -1897, 10, -4 }, { 1845, 10, -3 }, { 1345, 10, -3 }, { 18797, 10, -4 }, { 3242, 10, -4 }, { 13658, 10, -4 }, { -3155, 10, -3 }, { 3175, 10, -4 }, { -1858, 10, -4 }, { -10473, 10, -4 }, { -17376, 10, -4 }, { -17627, 10, -4 }, { -10724, 10, -4 }, { -25473, 10, -4 }, { -32376, 10, -4 }, { -8096, 10, -4 }, { 24996, 10, -4 }, { 16779, 10, -4 }, { -36919, 10, -4 }, { -3465, 10, -3 }, { -26181, 10, -4 }, { -7991, 10, -4 }, { 3155, 10, -3 }, { 1535, 10, -3 }, { 3499, 10, -4 }, { -4979, 10, -4 }, { -7216, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 10, 10, 12, 13, 14, 16, 17 }, aid2 { 8, 12, 10, 13, 14, 16, 15, 17, 15, 18, 18 } } } } } }, 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 { 461, 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 4 }, { 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 '00000371E07338000000000000000000000000000000000000003040 00000000000000810000001E00100800000C0CC1980432C083C002008802255250028200002122 00088800486CC80A2622C0D1D184700866D601D8D90790D0230E08000000040200001000000008 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 "N-(1-butyl-3,4-dihydroxy-2-oxo-7-quinolyl)acetamide" }, { 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 "N-(1-butyl-3,4-dihydroxy-2-oxo-7-quinolinyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(1-butyl-3,4-dihydroxy-2-oxoquinolin-7-yl)acetami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(1-butyl-3,4-dihydroxy-2-oxoquinolin-7-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-butyl-3,4-bis(oxidanyl)-2-oxidanylidene-quinolin-7-yl ]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(1-butyl-3,4-dihydroxy-2-keto-7-quinolyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H18N2O4/c1-3-4-7-17-12-8-10(16-9(2)18)5-6-11(1 2)13(19)14(20)15(17)21/h5-6,8,19-20H,3-4,7H2,1-2H3,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HIVLZQBDFYCKMG-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 { 12, 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 "290.12665706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H18N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C2=C(C=CC(=C2)NC(=O)C)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 "CCCCN1C2=C(C=CC(=C2)NC(=O)C)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 { 899, 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 "290.12665706" } }, count { heavy-atom 21, 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 } } }