PC-Compounds ::= { { id { id cid 61509817 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 7, 33, 13, 18, 8, 13, 23, 18, 19, 20, 7, 8, 9, 11, 21, 10, 14, 22, 15, 24, 25, 26, 27, 13, 16, 17, 15, 28, 29, 18, 30, 19, 31, 32, 34, 35, 36 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 25369, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6538, 10, -3 }, { 4023, 10, -3 }, { 3403, 10, -3 }, { 2783, 10, -3 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 2, 10, 0 }, { 6621, 10, -3 }, { 6001, 10, -3 }, { 5381, 10, -3 } }, y { { -225, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -237, 10, -2 }, { -356, 10, -2 }, { -44, 10, -2 }, { -194, 10, -2 }, { -75, 10, -2 }, { -13, 10, -2 }, { -75, 10, -2 }, { -437, 10, -2 }, { -356, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { -194, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 9, 10, 12, 12, 14, 16, 17 }, aid2 { 18, 19, 8, 9, 1, 10, 14, 15, 16, 17, 15, 18, 19 } } } } } }, 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 { 456, 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 '00000371E07330000000000000000000000000000000000000003040 00000000000000010000001E00100800000C1CE1980632C083C002008802255650008200002102 00088801086CC8083622C0919184700866D601C8D98790C0A00E00000000000200000000000000 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-(1-hydroxyethyl)phenyl]-1-methyl-2-oxo-pyridine-4-car boxamide" }, { 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-(1-hydroxyethyl)phenyl]-1-methyl-2-oxo-4-pyridinecarb oxamide" }, { 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-(1-hydroxyethyl)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-(1-hydroxyethyl)phenyl]-1-methyl-2-oxopyridine-4-carb oxamide" }, { 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-(1-hydroxyethyl)phenyl]-1-methyl-2-oxidanylidene-pyri dine-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 "N-[2-(1-hydroxyethyl)phenyl]-2-keto-1-methyl-isonicotinami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H16N2O3/c1-10(18)12-5-3-4-6-13(12)16-15(20)11- 7-8-17(2)14(19)9-11/h3-10,18H,1-2H3,(H,16,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ANPCOKXZMPUHPR-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 { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.11609238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H16N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1NC(=O)C2=CC(=O)N(C=C2)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1NC(=O)C2=CC(=O)N(C=C2)C)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 { 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 "272.11609238" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }