PC-Compound ::= { id { id cid 688661 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 6, 7, 9, 13, 28, 14, 29, 6, 9, 11, 12, 8, 10, 13, 15, 10, 20, 14, 21, 16, 22, 17, 16, 18, 23, 24, 19, 25, 19, 26, 27 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89942, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 40611, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 2866, 10, -3 }, { 86659, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 45981, 10, -4 }, { 95323, 10, -4 } }, y { { 44, 10, -2 }, { -256, 10, -2 }, { 194, 10, -2 }, { -15842, 10, -4 }, { -106, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -156, 10, -2 }, { -106, 10, -2 }, { -15947, 10, -4 }, { 4747, 10, -4 }, { 144, 10, -2 }, { -10808, 10, -4 }, { -6, 10, -2 }, { -392, 10, -4 }, { 194, 10, -2 }, { 44, 10, -2 }, { 144, 10, -2 }, { -137, 10, -2 }, { -22146, 10, -4 }, { 10946, 10, -4 }, { -68, 10, -2 }, { 2729, 10, -4 }, { 256, 10, -2 }, { 13, 10, -2 }, { 175, 10, -2 }, { 256, 10, -2 }, { -12762, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 5, 6, 7, 8, 8, 9, 11, 12, 13, 14, 15, 17, 18 }, aid2 { 6, 7, 6, 9, 11, 12, 10, 13, 15, 10, 14, 16, 17, 16, 18, 19, 19 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 39, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C0703800000000000000000000000000000000000000306080 000000000000814000001A00000800000C048098003006800006008802A0520000020800242000 0888010608C80C273686351A827960A5E01108B987CAC8B08E0100010000080000020002000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6-hydroxy-2-(2-hydroxyphenyl)-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-hydroxyphenyl)-6-oxidanyl-chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6-hydroxy-2-(2-hydroxyphenyl)chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3- 1-2-4-12(10)17/h1-8,16-17H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YCGXYGWBHFKQHY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 254057909, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H10O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2542375, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 668, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 254057909, 10, -6 } } }, count { heavy-atom 19, 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 18 } }