PC-Compounds ::= { { id { id cid 5910585 }, 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, 38, 39, 40, 41, 42 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 6, 8, 7, 15, 16, 18, 24, 24, 7, 9, 10, 11, 11, 12, 25, 26, 27, 28, 29, 30, 31, 13, 14, 15, 32, 33, 34, 35, 36, 37, 19, 20, 18, 21, 22, 19, 38, 21, 39, 40, 23, 41, 24, 42 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 14, right 13, rtop 32, rbottom 15, parity opposite, type planar } }, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 35352, 10, -4 }, { 29593, 10, -4 }, { 79128, 10, -4 }, { 114048, 10, -4 }, { 13175, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 21229, 10, -4 }, { 43442, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 96448, 10, -4 }, { 114048, 10, -4 }, { 123109, 10, -4 }, { 123109, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25377, 10, -4 }, { 16621, 10, -4 }, { 1708, 10, -3 }, { 48049, 10, -4 }, { 61808, 10, -4 }, { 59347, 10, -4 }, { 53147, 10, -4 }, { 46947, 10, -4 }, { 74453, 10, -4 }, { 66482, 10, -4 }, { 96448, 10, -4 }, { 82419, 10, -4 }, { 96448, 10, -4 }, { 113977, 10, -4 }, { 128466, 10, -4 } }, y { { 4474, 10, -4 }, { -20753, 10, -4 }, { 407, 10, -4 }, { 6, 10, -3 }, { 165, 10, -4 }, { -2957, 10, -4 }, { -11618, 10, -4 }, { 407, 10, -4 }, { -7957, 10, -4 }, { 3734, 10, -4 }, { -9539, 10, -4 }, { 5407, 10, -4 }, { 407, 10, -4 }, { 15407, 10, -4 }, { 5407, 10, -4 }, { 5407, 10, -4 }, { 15407, 10, -4 }, { 5407, 10, -4 }, { 407, 10, -4 }, { 15407, 10, -4 }, { 20407, 10, -4 }, { 20753, 10, -4 }, { 15615, 10, -4 }, { 5198, 10, -4 }, { -2588, 10, -4 }, { -11058, 10, -4 }, { -13327, 10, -4 }, { 8341, 10, -4 }, { 7882, 10, -4 }, { -874, 10, -4 }, { -13687, 10, -4 }, { -5793, 10, -4 }, { 15407, 10, -4 }, { 21607, 10, -4 }, { 15407, 10, -4 }, { 10156, 10, -4 }, { 10156, 10, -4 }, { -5793, 10, -4 }, { 18507, 10, -4 }, { 26607, 10, -4 }, { 26953, 10, -4 }, { 18735, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 16, 16, 17, 17, 17, 18, 20, 22, 23 }, aid2 { 18, 24, 19, 20, 18, 21, 22, 19, 21, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 626, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07838000000000000000000000000000001000000003040 00000000000000810000001A00000000000C44A09802320E800004008802A0D208020208002020 000888014608C80C272284311E823A20A5C01508A98780E02C0E20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-3-(5,5-dimethyl-4-oxo-2-furyl)but-2-enoxy]chromen-2 -one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-3-(5,5-dimethyl-4-oxo-2-furanyl)but-2-enoxy]-1-benz opyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy] chromen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy]chromen -2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-3-(5,5-dimethyl-4-oxidanylidene-furan-2-yl)but-2-en oxy]chromen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-3-(4-keto-5,5-dimethyl-2-furyl)but-2-enoxy]coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14 -6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3/b12-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OUTLLBZGJYDUQE-XYOKQWHBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.11542367" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C3=CC(=O)C(O3)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C3=CC(=O)C(O3)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 618, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.11542367" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }