PC-Compounds ::= { { id { id cid 5661014 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15 }, aid2 { 9, 14, 16, 30, 14, 5, 6, 17, 18, 8, 19, 20, 7, 10, 9, 11, 12, 21, 22, 13, 14, 23, 15, 24, 25, 26, 27, 16, 28, 16, 29 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 60682, 10, -4 }, { 25381, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 69343, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 58562, 10, -4 }, { 54577, 10, -4 }, { 71463, 10, -4 }, { 75449, 10, -4 }, { 67222, 10, -4 }, { 63237, 10, -4 }, { 74712, 10, -4 }, { 43154, 10, -4 }, { 81103, 10, -4 }, { 83372, 10, -4 }, { 74903, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 2, 10, 0 } }, y { { -24827, 10, -4 }, { -25068, 10, -4 }, { -24827, 10, -4 }, { 5173, 10, -4 }, { 10173, 10, -4 }, { -4827, 10, -4 }, { -9827, 10, -4 }, { 20173, 10, -4 }, { -19827, 10, -4 }, { -9827, 10, -4 }, { -448, 10, -3 }, { 25173, 10, -4 }, { -25173, 10, -4 }, { -19827, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { 10999, 10, -4 }, { 4097, 10, -4 }, { 4347, 10, -4 }, { 1125, 10, -3 }, { 25999, 10, -4 }, { 19097, 10, -4 }, { -6727, 10, -4 }, { 172, 10, -3 }, { 19804, 10, -4 }, { 28273, 10, -4 }, { 30543, 10, -4 }, { -31373, 10, -4 }, { -6498, 10, -4 }, { -21989, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 9, 10, 11, 13, 15 }, aid2 { 9, 14, 7, 10, 9, 11, 13, 14, 15, 16, 16 } } } } } }, 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 { 296, 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 3 }, { 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 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 '00000371C07030000000000000000000000000000000000000003040 00000000000000810000001A00000800000C04809800320E80000600880220D208000208002020 000888000608C80C272286311A827A20A5C01508B90780E0EC0E20000008000800004000001000 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-butyl-7-hydroxy-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-butyl-7-hydroxy-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-butyl-7-hydroxychromen-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-butyl-7-hydroxychromen-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-butyl-7-oxidanyl-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-butyl-7-hydroxy-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/C13H14O3/c1-2-3-4-9-7-13(15)16-12-8-10(14)5-6-11( 9)12/h5-8,14H,2-4H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BPCUVPFNRWFFIJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "218.094294304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H14O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=CC(=O)OC2=C1C=CC(=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=CC(=O)OC2=C1C=CC(=C2)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 { 465, 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 "218.094294304" } }, count { heavy-atom 16, 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 } } }