PC-Compounds ::= { { id { id cid 8030390 }, 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, 40, 41, 42, 43 }, element { o, o, o, o, n, n, c, c, c, c, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 16, 12, 19, 16, 20, 20, 21, 39, 21, 25, 8, 9, 13, 10, 11, 15, 12, 17, 16, 18, 14, 14, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 20, 37, 38, 22, 23, 40, 24, 41, 25, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 107262, 10, -4 }, { 71961, 10, -4 }, { 124583, 10, -4 }, { 54679, 10, -4 }, { 45961, 10, -4 }, { 37359, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 107262, 10, -4 }, { 89663, 10, -4 }, { 115923, 10, -4 }, { 80602, 10, -4 }, { 89663, 10, -4 }, { 80602, 10, -4 }, { 107262, 10, -4 }, { 115923, 10, -4 }, { 89778, 10, -4 }, { 124583, 10, -4 }, { 63282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 28718, 10, -4 }, { 89734, 10, -4 }, { 75245, 10, -4 }, { 113462, 10, -4 }, { 107262, 10, -4 }, { 101062, 10, -4 }, { 83579, 10, -4 }, { 8985, 10, -3 }, { 95978, 10, -4 }, { 127683, 10, -4 }, { 129952, 10, -4 }, { 121483, 10, -4 }, { 67249, 10, -4 }, { 59278, 10, -4 }, { 45937, 10, -4 }, { 28617, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 }, { 28742, 10, -4 } }, y { { -7296, 10, -4 }, { -7537, 10, -4 }, { -7296, 10, -4 }, { -17604, 10, -4 }, { -2638, 10, -4 }, { -17671, 10, -4 }, { 7704, 10, -4 }, { -2296, 10, -4 }, { 12704, 10, -4 }, { -7642, 10, -4 }, { 7704, 10, -4 }, { -2504, 10, -4 }, { 13051, 10, -4 }, { 7912, 10, -4 }, { 22704, 10, -4 }, { -2296, 10, -4 }, { -17642, 10, -4 }, { 12704, 10, -4 }, { -2571, 10, -4 }, { -7604, 10, -4 }, { -7671, 10, -4 }, { -2704, 10, -4 }, { -7738, 10, -4 }, { -17738, 10, -4 }, { -22704, 10, -4 }, { 1925, 10, -3 }, { 11033, 10, -4 }, { 22704, 10, -4 }, { 28904, 10, -4 }, { 22704, 10, -4 }, { -17714, 10, -4 }, { -23841, 10, -4 }, { -1757, 10, -3 }, { 7335, 10, -4 }, { 15804, 10, -4 }, { 18074, 10, -4 }, { 2194, 10, -4 }, { 2163, 10, -4 }, { 3562, 10, -4 }, { 3496, 10, -4 }, { -4658, 10, -4 }, { -20858, 10, -4 }, { -28904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 7, 8, 9, 10, 11, 12, 13, 21, 22, 23, 24 }, aid2 { 8, 16, 21, 25, 8, 9, 13, 10, 11, 12, 16, 14, 14, 22, 23, 24, 25 } } } } } }, 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 { 56, 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 1 }, { 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 '00000371E07B38000000000000000000000000000000000000003C40 8000000000000081C000001E00100000000C04E19A063FBE92C81400A80233F77C028288293122 2009D8217E6CD88E27E2C4B99F873A28EDD517D8E92790E0EC0E20000208000800004000041000 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 "N-(2-pyridyl)-2-(3,4,8-trimethyl-2-oxo-chromen-7-yl)oxy-ac etamide" }, { 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-pyridinyl)-2-[(3,4,8-trimethyl-2-oxo-1-benzopyran-7-y l)oxy]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-pyridin-2-yl-2-(3,4,8-trimethyl-2-oxochromen-7-yl )oxyacetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-pyridin-2-yl-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyace tamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-pyridin-2-yl-2-(3,4,8-trimethyl-2-oxidanylidene-chromen- 7-yl)oxy-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-keto-3,4,8-trimethyl-chromen-7-yl)oxy-N-(2-pyridyl)ac etamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H18N2O4/c1-11-12(2)19(23)25-18-13(3)15(8-7-14( 11)18)24-10-17(22)21-16-6-4-5-9-20-16/h4-9H,10H2,1-3H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IIXINRDIZCADGQ-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 { 27, 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 "338.12665706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)NC3=CC=CC=N3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)NC3=CC=CC=N3)C" }, { 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 { 775, 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 "338.12665706" } }, count { heavy-atom 25, 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 } } }