PC-Compounds ::= { { id { id cid 5391260 }, 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 }, element { o, o, o, o, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 9, 15, 11, 27, 16, 28, 15, 6, 7, 10, 8, 17, 18, 9, 11, 13, 19, 20, 12, 15, 21, 14, 16, 22, 23, 24, 25, 16, 26 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 5492, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 5492, 10, -3 }, { 54804, 10, -4 }, { 45981, 10, -4 }, { 63406, 10, -4 }, { 45981, 10, -4 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63291, 10, -4 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 2866, 10, -3 }, { 52617, 10, -4 }, { 48712, 10, -4 }, { 65594, 10, -4 }, { 69499, 10, -4 }, { 69338, 10, -4 }, { 3732, 10, -3 }, { 6949, 10, -3 }, { 63219, 10, -4 }, { 57091, 10, -4 }, { 23291, 10, -4 }, { 31951, 10, -4 }, { 2, 10, 0 } }, y { { -19969, 10, -4 }, { 10378, 10, -4 }, { -19622, 10, -4 }, { -19864, 10, -4 }, { 724, 10, -4 }, { 10723, 10, -4 }, { -4623, 10, -4 }, { 15823, 10, -4 }, { -14622, 10, -4 }, { -4414, 10, -4 }, { 377, 10, -4 }, { -19622, 10, -4 }, { 25822, 10, -4 }, { -4623, 10, -4 }, { -14831, 10, -4 }, { -14622, 10, -4 }, { 16525, 10, -4 }, { 9576, 10, -4 }, { 10022, 10, -4 }, { 1697, 10, -3 }, { -1294, 10, -4 }, { -25822, 10, -4 }, { 25894, 10, -4 }, { 32022, 10, -4 }, { 25751, 10, -4 }, { -1523, 10, -4 }, { 13478, 10, -4 }, { -25822, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 9, 10, 11, 12, 14 }, aid2 { 9, 15, 7, 10, 9, 11, 12, 15, 14, 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 { 31, 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 4 }, { 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 '00000371C07038000000000000000000000000000000000000003040 00000000000000810000001A00000800000C04809800320E80000600880220D208000208002020 000088000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000 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 "5,7-dihydroxy-4-propyl-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 "5,7-dihydroxy-4-propyl-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 "5,7-dihydroxy-4-propylchromen-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 "5,7-dihydroxy-4-propylchromen-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 "5,7-bis(oxidanyl)-4-propyl-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 "5,7-dihydroxy-4-propyl-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/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12( 7)10/h4-6,13-14H,2-3H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HDPADVKOPBBPJW-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 { 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 "220.07355886" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H12O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "220.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=CC(=O)OC2=CC(=CC(=C12)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=CC(=O)OC2=CC(=CC(=C12)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 { 668, 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 "220.07355886" } }, 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 } } }