PC-Compounds ::= { { id { id cid 54682197 }, 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, 44, 45, 46 }, element { o, o, o, o, o, o, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31 }, aid2 { 16, 18, 17, 19, 12, 41, 13, 42, 16, 17, 11, 28, 9, 10, 11, 32, 12, 16, 13, 17, 20, 14, 15, 18, 21, 19, 22, 23, 24, 25, 33, 26, 34, 27, 35, 29, 36, 30, 37, 31, 38, 29, 39, 30, 40, 31, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 81301, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 98901, 10, -4 }, { 29061, 10, -4 }, { 98901, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 107962, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 107962, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 98829, 10, -4 }, { 29132, 10, -4 }, { 98829, 10, -4 }, { 29132, 10, -4 }, { 7801, 10, -3 }, { 113319, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 41291, 10, -4 }, { 49951, 10, -4 }, { 113319, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 } }, y { { -225, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -2153, 10, -4 }, { -2153, 10, -4 }, { -22847, 10, -4 }, { -22847, 10, -4 }, { 225, 10, -2 }, { -7292, 10, -4 }, { -7292, 10, -4 }, { 225, 10, -2 }, { -17708, 10, -4 }, { -17708, 10, -4 }, { 275, 10, -2 }, { -87, 10, -2 }, { 94, 10, -2 }, { 4046, 10, -4 }, { 4046, 10, -4 }, { -29046, 10, -4 }, { -29046, 10, -4 }, { 256, 10, -2 }, { -4171, 10, -4 }, { -4171, 10, -4 }, { 106, 10, -2 }, { 106, 10, -2 }, { 256, 10, -2 }, { -20829, 10, -4 }, { -20829, 10, -4 }, { 337, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 16, 18, 17, 19, 11, 28, 12, 16, 13, 17, 20, 14, 15, 18, 21, 19, 22, 23, 24, 25, 26, 27, 29, 30, 31, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 759, 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 7 }, { 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 '00000371C07A38000000000000000000000000000000000000003C60 8102000000000081D000001E00000800000D0CC19E043C8E92081600A80334F74C008288203122 2008D8213E6CD80C27F2C4B19B867A28E5C011C8F907BCEEE88E00000000000800000000000000 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 "4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(2-pyridyl)met hyl]chromen-2-one" }, { 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 "4-hydroxy-3-[(4-hydroxy-2-oxo-1-benzopyran-3-yl)-(2-pyridi nyl)methyl]-1-benzopyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmet hyl]chromen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmet hyl]chromen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxidanyl-3-[(4-oxidanyl-2-oxidanylidene-chromen-3-yl)-py ridin-2-yl-methyl]chromen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-2-keto-chromen-3-yl)-(2-pyridyl)me thyl]coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H15NO6/c26-21-13-7-1-3-10-16(13)30-23(28)19(21 )18(15-9-5-6-12-25-15)20-22(27)14-8-2-4-11-17(14)31-24(20)29/h1-12,18,26-27H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ALIUDFBNLXBOKF-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 { 3, 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 "413.08993720" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H15NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CC=N3)C4=C(C5=CC=CC=C5O C4=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CC=N3)C4=C(C5=CC=CC=C5O C4=O)O)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 { 106, 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 "413.08993720" } }, count { heavy-atom 31, 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 } } }