PC-Compounds ::= { { id { id cid 71540437 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24 }, aid2 { 12, 23, 11, 25, 13, 36, 16, 37, 23, 25, 8, 10, 13, 11, 16, 10, 12, 14, 26, 15, 17, 17, 20, 21, 18, 22, 19, 27, 19, 28, 29, 23, 30, 31, 32, 33, 24, 34, 25, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 81421, 10, -4 }, { 38001, 10, -4 }, { 46501, 10, -4 }, { 55161, 10, -4 }, { 99123, 10, -4 }, { 29059, 10, -4 }, { 55161, 10, -4 }, { 46501, 10, -4 }, { 72482, 10, -4 }, { 63821, 10, -4 }, { 37841, 10, -4 }, { 72482, 10, -4 }, { 55161, 10, -4 }, { 81421, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 63821, 10, -4 }, { 2918, 10, -3 }, { 37841, 10, -4 }, { 90482, 10, -4 }, { 81305, 10, -4 }, { 2008, 10, -3 }, { 90482, 10, -4 }, { 2, 10, 0 }, { 29021, 10, -4 }, { 63821, 10, -4 }, { 63821, 10, -4 }, { 23811, 10, -4 }, { 37841, 10, -4 }, { 95839, 10, -4 }, { 87505, 10, -4 }, { 81234, 10, -4 }, { 75106, 10, -4 }, { 14747, 10, -4 }, { 14619, 10, -4 }, { 46501, 10, -4 }, { 55161, 10, -4 } }, y { { -156, 10, -2 }, { -10669, 10, -4 }, { -15254, 10, -4 }, { 19746, 10, -4 }, { -15495, 10, -4 }, { -25946, 10, -4 }, { -254, 10, -4 }, { 4746, 10, -4 }, { -254, 10, -4 }, { 4746, 10, -4 }, { -254, 10, -4 }, { -10254, 10, -4 }, { -10254, 10, -4 }, { 5093, 10, -4 }, { 4746, 10, -4 }, { 14746, 10, -4 }, { -15254, 10, -4 }, { 14746, 10, -4 }, { 19746, 10, -4 }, { -46, 10, -4 }, { 15092, 10, -4 }, { -322, 10, -4 }, { -10462, 10, -4 }, { -10738, 10, -4 }, { -15946, 10, -4 }, { 10946, 10, -4 }, { -21454, 10, -4 }, { 17846, 10, -4 }, { 25946, 10, -4 }, { 3075, 10, -4 }, { 15164, 10, -4 }, { 21292, 10, -4 }, { 15021, 10, -4 }, { 284, 10, -3 }, { -13818, 10, -4 }, { -21454, 10, -4 }, { 25946, 10, -4 } }, style { annotation { 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, 8, 8, 9, 9, 9, 11, 12, 13, 14, 15, 15, 16, 18, 20, 22, 24 }, aid2 { 12, 23, 11, 25, 10, 13, 11, 16, 10, 12, 14, 15, 17, 17, 20, 18, 22, 19, 19, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 638, 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 6 }, { 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 1 }, { 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 '00000371C07838000000000000000000000000000000000000003060 81000000000000814000001A00000800000C04809800320E80000600880220D208000208002020 000888000608C80C272286311A827A20A5C01508B987C0E0FC0EA0000208000800004000041000 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 "7-hydroxy-6-(7-hydroxy-2-oxo-chromen-8-yl)-4-methyl-chrome n-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 "7-hydroxy-6-(7-hydroxy-2-oxo-1-benzopyran-8-yl)-4-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 "7-hydroxy-6-(7-hydroxy-2-oxochromen-8-yl)-4-methylchromen- 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 "7-hydroxy-6-(7-hydroxy-2-oxochromen-8-yl)-4-methylchromen- 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-methyl-7-oxidanyl-6-(7-oxidanyl-2-oxidanylidene-chromen- 8-yl)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 "7-hydroxy-6-(7-hydroxy-2-keto-chromen-8-yl)-4-methyl-couma rin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H12O6/c1-9-6-17(23)24-15-8-14(21)12(7-11(9)15) 18-13(20)4-2-10-3-5-16(22)25-19(10)18/h2-8,20-21H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ACBKROMAKXQEEC-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 "336.06338810" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H12O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=O)OC2=CC(=C(C=C12)C3=C(C=CC4=C3OC(=O)C=C4)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=O)OC2=CC(=C(C=C12)C3=C(C=CC4=C3OC(=O)C=C4)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 { 931, 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 "336.06338810" } }, 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 } } }