PC-Compounds ::= { { id { id cid 54705763 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, 8, 9, 9, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 11, 27, 13, 7, 14, 15, 5, 13, 19, 6, 8, 9, 11, 8, 10, 16, 10, 17, 18, 12, 13, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 22518, 10, -4 }, { 28742, 10, -4 }, { 34918, 10, -4 }, { 6935, 10, -3 } }, y { { 18571, 10, -4 }, { -11429, 10, -4 }, { -11671, 10, -4 }, { -11429, 10, -4 }, { -6429, 10, -4 }, { 3571, 10, -4 }, { -6637, 10, -4 }, { -11776, 10, -4 }, { 8917, 10, -4 }, { 3779, 10, -4 }, { 8571, 10, -4 }, { 3571, 10, -4 }, { -6429, 10, -4 }, { -6704, 10, -4 }, { -21671, 10, -4 }, { -17976, 10, -4 }, { 15117, 10, -4 }, { 69, 10, -2 }, { -17629, 10, -4 }, { 6671, 10, -4 }, { -1323, 10, -4 }, { -3625, 10, -4 }, { -12086, 10, -4 }, { -21695, 10, -4 }, { -27871, 10, -4 }, { -21647, 10, -4 }, { 21671, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 9, 11, 12 }, aid2 { 5, 13, 6, 8, 9, 11, 8, 10, 10, 12, 13 } } } } } }, 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 { 299, 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 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 2 }, { 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 1 }, { 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 '00000371C07330000000000000000000000000000000000000003040 00000000000000810000001E00100800000C0C81980432C083C002008802255250008200002122 00088800086CC8082622C0D1D184700866D401C8D90790D0230E08000000040200001000000008 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-(dimethylamino)-4-hydroxy-1H-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-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dimethylamino)-4-hydroxy-1H-quinolin-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-(dimethylamino)-4-hydroxy-1H-quinolin-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-1H-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-(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/C11H12N2O2/c1-13(2)7-3-4-8-9(5-7)12-11(15)6-10(8) 14/h3-6H,1-2H3,(H2,12,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CZLKONBPNRCMGP-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 { 8, 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 "204.089877630" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H12N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "204.22" }, { 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)N2)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)N2)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 { 526, 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 "204.089877630" } }, count { heavy-atom 15, 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 } } }