PC-Compounds ::= { { id { id cid 45885711 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 14, 7, 13, 24, 14, 29, 30, 15, 19, 7, 8, 9, 10, 14, 20, 21, 11, 22, 12, 23, 12, 25, 26, 15, 16, 17, 27, 18, 28, 19, 31, 32 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 77331, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 54641, 10, -4 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 } }, y { { -25, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -306, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -387, 10, -2 }, { -306, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { -156, 10, -2 }, { -63, 10, -2 }, { 387, 10, -2 }, { 306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 10, 11, 15, 16, 17, 18 }, aid2 { 15, 19, 7, 9, 10, 11, 12, 12, 16, 17, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 333, 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 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 '00000371C07330000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C08C19E043CC092C81000A803357754008280203702 2008D821B864D80860F2C095B1942108609400C8C9871C88808E00000000000200000000000000 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-(2-amino-2-oxo-ethyl)phenyl]pyridine-2-carboxamide" }, { 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-(2-amino-2-oxoethyl)phenyl]-2-pyridinecarboxamide" }, { 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-(2-amino-2-oxoethyl)phenyl]pyridine-2-carboxam ide" }, { 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-(2-amino-2-oxoethyl)phenyl]pyridine-2-carboxamide" }, { 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-(2-azanyl-2-oxidanylidene-ethyl)phenyl]pyridine-2-car boxamide" }, { 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-(2-amino-2-keto-ethyl)phenyl]picolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H13N3O2/c15-13(18)9-10-5-1-2-6-11(10)17-14(19) 12-7-3-4-8-16-12/h1-8H,9H2,(H2,15,18)(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KQHCKVQYJDRILU-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 "255.100776666" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H13N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)CC(=O)N)NC(=O)C2=CC=CC=N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)CC(=O)N)NC(=O)C2=CC=CC=N2" }, { 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 { 851, 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 "255.100776666" } }, 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 } } }