PC-Compounds ::= { { id { id cid 68301546 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 39, 10, 5, 7, 10, 9, 18, 19, 6, 8, 11, 12, 13, 23, 24, 9, 25, 14, 15, 15, 14, 26, 16, 17, 27, 28, 20, 29, 21, 30, 31, 32, 33, 34, 35, 36, 22, 37, 22, 38, 40 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 { { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 7801, 10, -3 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 22518, 10, -4 }, { 28742, 10, -4 }, { 34918, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 6935, 10, -3 }, { 95331, 10, -4 } }, y { { 2845, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { -1792, 10, -4 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -1155, 10, -3 }, { -1897, 10, -4 }, { 3242, 10, -4 }, { 345, 10, -3 }, { 1845, 10, -3 }, { 18797, 10, -4 }, { -1655, 10, -3 }, { 13658, 10, -4 }, { 1345, 10, -3 }, { -2655, 10, -3 }, { -1155, 10, -3 }, { 3175, 10, -4 }, { -11791, 10, -4 }, { -3155, 10, -3 }, { -1655, 10, -3 }, { -2655, 10, -3 }, { -10473, 10, -4 }, { -17376, 10, -4 }, { -8096, 10, -4 }, { 24996, 10, -4 }, { 16779, 10, -4 }, { 1655, 10, -3 }, { -2965, 10, -3 }, { -535, 10, -3 }, { 8556, 10, -4 }, { 6254, 10, -4 }, { -2206, 10, -4 }, { -11815, 10, -4 }, { -17991, 10, -4 }, { -11768, 10, -4 }, { -3775, 10, -3 }, { -1345, 10, -3 }, { 3155, 10, -3 }, { -2965, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 8, 9, 10, 11, 12, 13, 13, 16, 17, 20, 21 }, aid2 { 5, 10, 6, 8, 11, 12, 9, 14, 15, 15, 14, 16, 17, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 44, 10, 1 } }, { 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 3 }, { 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 1 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 80000000000000814000001E00000800000C0CC1980432C0830002008802255250008200002122 00088800086CC8082622C0D1D184700866C601C8D90790D0230E08000000040200001000000008 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 "1-benzyl-7-(dimethylamino)-4-hydroxy-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-(dimethylamino)-4-hydroxy-1-(phenylmethyl)-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 "1-benzyl-7-(dimethylamino)-4-hydroxyquinolin-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 "1-benzyl-7-(dimethylamino)-4-hydroxyquinolin-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-(dimethylamino)-4-oxidanyl-1-(phenylmethyl)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 "1-benzyl-7-(dimethylamino)-4-hydroxy-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/C18H18N2O2/c1-19(2)14-8-9-15-16(10-14)20(18(22)11 -17(15)21)12-13-6-4-3-5-7-13/h3-11,21H,12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RONAYVQGZRTEFL-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 { 25, 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 "294.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC2=C(C=C1)C(=CC(=O)N2CC3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC2=C(C=C1)C(=CC(=O)N2CC3=CC=CC=C3)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 { 438, 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 "294.136827821" } }, count { heavy-atom 22, 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 } } }