PC-Compounds ::= { { id { id cid 61497549 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 14, 33, 9, 15, 6, 9, 20, 15, 16, 19, 7, 10, 13, 14, 9, 11, 12, 17, 21, 15, 22, 16, 23, 18, 24, 25, 26, 27, 18, 28, 29, 30, 31, 32 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 77331, 10, -4 } }, y { { 225, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { 44, 10, -2 }, { 194, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 356, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { -256, 10, -2 }, { 356, 10, -2 }, { 437, 10, -2 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { 194, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 10, 11, 12, 13, 17 }, aid2 { 15, 16, 7, 10, 13, 11, 12, 17, 15, 16, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 428, 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 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 '00000371C07330000000000000000000000000000000000000003040 00000000000000010000001E00100800000C08E1980632C083C002008802255650008200002102 00088801086CC8083622C0919184700866D601C8D98790C0200E00000000000200000000000000 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-[2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-pyridine-4-carb oxamide" }, { 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-[2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinecarbo xamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(hydroxymethyl)phenyl]-1-methyl-2-oxopyridine- 4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(hydroxymethyl)phenyl]-1-methyl-2-oxopyridine-4-carbo xamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(hydroxymethyl)phenyl]-1-methyl-2-oxidanylidene-pyrid ine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-keto-1-methyl-N-(2-methylolphenyl)isonicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H14N2O3/c1-16-7-6-10(8-13(16)18)14(19)15-12-5- 3-2-4-11(12)9-17/h2-8,17H,9H2,1H3,(H,15,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XQJTTWFQYJEUOB-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 { 6, 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 "258.10044231" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H14N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "258.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C=CC(=CC1=O)C(=O)NC2=CC=CC=C2CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C=CC(=CC1=O)C(=O)NC2=CC=CC=C2CO" }, { 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 { 696, 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 "258.10044231" } }, count { heavy-atom 19, 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 } } }