PC-Compounds ::= { { id { id cid 18956898 }, 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 }, element { o, o, o, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14 }, aid2 { 7, 13, 8, 24, 13, 5, 6, 9, 7, 8, 10, 15, 16, 11, 12, 13, 17, 18, 19, 20, 14, 21, 14, 22, 23 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 4666, 10, -3 }, { 29176, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 4454, 10, -3 }, { 40555, 10, -4 }, { 6069, 10, -3 }, { 58421, 10, -4 }, { 6069, 10, -3 }, { 52221, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 23843, 10, -4 } }, y { { -17327, 10, -4 }, { 13019, 10, -4 }, { -17327, 10, -4 }, { 2673, 10, -4 }, { -2327, 10, -4 }, { 12673, 10, -4 }, { -12327, 10, -4 }, { 302, 10, -3 }, { -2327, 10, -4 }, { 17673, 10, -4 }, { -17673, 10, -4 }, { -2119, 10, -4 }, { -12327, 10, -4 }, { -12535, 10, -4 }, { 18499, 10, -4 }, { 11597, 10, -4 }, { 773, 10, -4 }, { 12304, 10, -4 }, { 20773, 10, -4 }, { 23043, 10, -4 }, { -23873, 10, -4 }, { 1002, 10, -4 }, { -15656, 10, -4 }, { 16181, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 7, 8, 9, 11, 12 }, aid2 { 7, 13, 5, 9, 7, 8, 11, 12, 13, 14, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 27, 10, 1 } }, { 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 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 '00000371C07030000000000000000000000000000000000000003040 00000000000000810000001A00000800000C04809800320E80000600880220D208000208002020 000888000608C80C272286311A827A20A5C01508B90780E0AC0E00000008000800000000001000 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-ethyl-5-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-ethyl-5-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-ethyl-5-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-ethyl-5-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-ethyl-5-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-ethyl-5-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/C11H10O3/c1-2-7-6-10(13)14-9-5-3-4-8(12)11(7)9/h3 -6,12H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KCAXKPXCHZDHBQ-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 { 19, 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 "190.062994177" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H10O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "190.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC(=O)OC2=CC=CC(=C21)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC(=O)OC2=CC=CC(=C21)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 "190.062994177" } }, count { heavy-atom 14, 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 } } }