PC-Compounds ::= { { id { id cid 63759631 }, 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 }, element { o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21 }, aid2 { 9, 16, 20, 8, 14, 27, 11, 30, 31, 14, 21, 20, 38, 39, 9, 10, 11, 10, 12, 13, 22, 23, 24, 13, 25, 26, 15, 17, 20, 18, 28, 29, 19, 32, 33, 34, 35, 21, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 3732, 10, -3 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 5381, 10, -3 }, { 6001, 10, -3 }, { 6621, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 5672, 10, -3 }, { 45981, 10, -4 } }, y { { -2905, 10, -3 }, { 2595, 10, -3 }, { 1095, 10, -3 }, { -1405, 10, -3 }, { 1095, 10, -3 }, { 4095, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { -1905, 10, -3 }, { -405, 10, -3 }, { -1905, 10, -3 }, { -405, 10, -3 }, { -1405, 10, -3 }, { 1595, 10, -3 }, { 2595, 10, -3 }, { -3405, 10, -3 }, { 3095, 10, -3 }, { -4405, 10, -3 }, { 2595, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { -95, 10, -3 }, { -238, 10, -2 }, { -238, 10, -2 }, { -95, 10, -3 }, { -1715, 10, -3 }, { 1405, 10, -3 }, { -35127, 10, -4 }, { -28224, 10, -4 }, { -1715, 10, -3 }, { -785, 10, -3 }, { 3715, 10, -3 }, { -4405, 10, -3 }, { -5025, 10, -3 }, { -4405, 10, -3 }, { 2905, 10, -3 }, { 1285, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 12, 14, 15, 17, 19 }, aid2 { 14, 21, 9, 10, 10, 12, 13, 13, 15, 17, 19, 21 } } } } } }, 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 { 34, 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 5 }, { 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 3 }, { 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 6 }, { 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 '00000371E073B0000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C0CE19A063FF692C81400A802377774008288293522 2009D8A13E6CD88C26FAC4FD9B8639A8EED013C8E9E7B8C1200E00400040000800000080008000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(aminomethyl)-4-ethoxy-anilino]pyridine-3-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 "2-[3-(aminomethyl)-4-ethoxyanilino]-3-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(aminomethyl)-4-ethoxyanilino]pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(aminomethyl)-4-ethoxyanilino]pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[3-(aminomethyl)-4-ethoxy-phenyl]amino]pyridine-3-carbo xamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(aminomethyl)-4-ethoxy-anilino]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H18N4O2/c1-2-21-13-6-5-11(8-10(13)9-16)19-15-1 2(14(17)20)4-3-7-18-15/h3-8H,2,9,16H2,1H3,(H2,17,20)(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JBWHGBOZVPFNEO-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 { 14, 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 "286.14297583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H18N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C=C(C=C1)NC2=C(C=CC=N2)C(=O)N)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C=C(C=C1)NC2=C(C=CC=N2)C(=O)N)CN" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.14297583" } }, count { heavy-atom 21, 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 } } }