PC-Compounds ::= { { id { id cid 653 }, 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, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 14, 16, 15, 17, 14, 36, 15, 37, 10, 11, 8, 9, 26, 27, 10, 14, 11, 15, 12, 13, 16, 18, 17, 19, 20, 21, 22, 28, 23, 29, 24, 30, 25, 31, 24, 32, 25, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 { { 86685, 10, -4 }, { 4666, 10, -3 }, { 83677, 10, -4 }, { 63981, 10, -4 }, { 5714, 10, -3 }, { 40232, 10, -4 }, { 63981, 10, -4 }, { 70409, 10, -4 }, { 55321, 10, -4 }, { 66988, 10, -4 }, { 4666, 10, -3 }, { 73416, 10, -4 }, { 38, 10, -1 }, { 80257, 10, -4 }, { 55321, 10, -4 }, { 83264, 10, -4 }, { 38, 10, -1 }, { 69703, 10, -4 }, { 29061, 10, -4 }, { 90082, 10, -4 }, { 29061, 10, -4 }, { 76337, 10, -4 }, { 2, 10, 0 }, { 86595, 10, -4 }, { 2, 10, 0 }, { 64701, 10, -4 }, { 59996, 10, -4 }, { 63586, 10, -4 }, { 29132, 10, -4 }, { 96175, 10, -4 }, { 29132, 10, -4 }, { 74194, 10, -4 }, { 14643, 10, -4 }, { 90599, 10, -4 }, { 14643, 10, -4 }, { 89783, 10, -4 }, { 63981, 10, -4 } }, y { { 5444, 10, -4 }, { -2814, 10, -3 }, { -11613, 10, -4 }, { -2814, 10, -3 }, { 10654, 10, -4 }, { -48, 10, -3 }, { -814, 10, -3 }, { -48, 10, -3 }, { -1314, 10, -3 }, { 8917, 10, -4 }, { -814, 10, -3 }, { 16578, 10, -4 }, { -1314, 10, -3 }, { -2216, 10, -4 }, { -2314, 10, -3 }, { 14841, 10, -4 }, { -2314, 10, -3 }, { 2631, 10, -3 }, { -7794, 10, -4 }, { 22716, 10, -4 }, { -28487, 10, -4 }, { 3434, 10, -3 }, { -12932, 10, -4 }, { 32532, 10, -4 }, { -23348, 10, -4 }, { -14298, 10, -4 }, { -3391, 10, -4 }, { 27316, 10, -4 }, { -1594, 10, -4 }, { 21569, 10, -4 }, { -34686, 10, -4 }, { 40158, 10, -4 }, { -9811, 10, -4 }, { 37266, 10, -4 }, { -26469, 10, -4 }, { -1269, 10, -3 }, { -3434, 10, -3 } }, 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, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 14, 16, 15, 17, 10, 14, 11, 15, 12, 13, 16, 18, 17, 19, 20, 21, 22, 23, 24, 25, 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 { 605, 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 2 }, { 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 81000000000000814000001A00000800000C04809800300E800006008802A05200000208002420 000888010608C81C263684351A80316024E0110CA98788CAE0AE00000000000800000000000000 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-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen- 4-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 "2-hydroxy-3-[(2-hydroxy-4-oxo-1-benzopyran-3-yl)methyl]-1- benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-3-[(2-hydroxy-4-oxochromen-3-yl)methyl]chromen-4 -one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-3-[(2-hydroxy-4-oxochromen-3-yl)methyl]chromen-4 -one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-oxidanyl-3-[(2-oxidanyl-4-oxidanylidene-chromen-3-yl)met hyl]chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-3-[(2-hydroxy-4-keto-chromen-3-yl)methyl]chromone" }, { 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/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9 -13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,22-23H,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KSKRYQVHJQRUNC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 21, 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 "C1=CC=C2C(=C1)C(=O)C(=C(O2)O)CC3=C(OC4=CC=CC=C4C3=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(=O)C(=C(O2)O)CC3=C(OC4=CC=CC=C4C3=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 } } }