PC-Compounds ::= { { id { id cid 6435569 }, 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, 43, 44, 45, 46, 47 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 14, 15, 16, 23, 18, 47, 23, 6, 7, 24, 25, 9, 10, 26, 8, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 36, 12, 13, 14, 37, 38, 39, 40, 41, 42, 16, 18, 17, 19, 21, 20, 20, 43, 44, 22, 45, 23, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 13, right 12, rtop 37, rbottom 14, 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, 43, 44, 45, 46, 47 }, conformers { { x { { 63301, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 98602, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2866, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 40611, 10, -4 } }, y { { 14827, 10, -4 }, { 2448, 10, -3 }, { 24827, 10, -4 }, { 24585, 10, -4 }, { -30173, 10, -4 }, { -35173, 10, -4 }, { -20173, 10, -4 }, { -15173, 10, -4 }, { -45173, 10, -4 }, { -30173, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { 9827, 10, -4 }, { 24827, 10, -4 }, { 29827, 10, -4 }, { 39827, 10, -4 }, { 29827, 10, -4 }, { 44827, 10, -4 }, { 39827, 10, -4 }, { 45173, 10, -4 }, { 40035, 10, -4 }, { 29618, 10, -4 }, { -35999, 10, -4 }, { -29097, 10, -4 }, { -28973, 10, -4 }, { -14347, 10, -4 }, { -2125, 10, -3 }, { -20999, 10, -4 }, { -14097, 10, -4 }, { -45173, 10, -4 }, { -51373, 10, -4 }, { -45173, 10, -4 }, { -24804, 10, -4 }, { -27073, 10, -4 }, { -35543, 10, -4 }, { -3273, 10, -4 }, { 5196, 10, -4 }, { 2927, 10, -4 }, { -5543, 10, -4 }, { 15653, 10, -4 }, { 875, 10, -3 }, { 51027, 10, -4 }, { 42927, 10, -4 }, { 51373, 10, -4 }, { 43156, 10, -4 }, { 27927, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 15, 15, 16, 17, 17, 18, 19, 21, 22 }, aid2 { 16, 23, 16, 18, 17, 19, 21, 20, 20, 22, 23 } } } } } }, 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 { 452, 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 4 }, { 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 1 }, { 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 7 }, { 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 '00000371E07838000000000000000000000000000000000000003040 00000000000000810000001A00000800000D04A09802320E80000600880220D208000208002020 000888000688C80D272286311A827A23A5C0150BB98780E07C0E20000108000840004000021000 108000000000000000'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 "8-[(E)-3,7-dimethyloct-2-enoxy]-7-hydroxy-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 "8-[(E)-3,7-dimethyloct-2-enoxy]-7-hydroxy-1-benzopyran-2-o ne" }, { 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 "8-[(E)-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-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 "8-[(E)-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-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 "8-[(E)-3,7-dimethyloct-2-enoxy]-7-oxidanyl-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 "8-[(E)-3,7-dimethyloct-2-enoxy]-7-hydroxy-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/C19H24O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7 -15-8-10-17(21)23-18(15)19/h7-11,13,20H,4-6,12H2,1-3H3/b14-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ATKUFZHTQAERBN-SDNWHVSQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 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 "316.16745924" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H24O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCCC(=CCOC1=C(C=CC2=C1OC(=O)C=C2)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCC/C(=C/COC1=C(C=CC2=C1OC(=O)C=C2)O)/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 { 558, 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 "316.16745924" } }, count { heavy-atom 23, 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 } } }