PC-Compounds ::= { { id { id cid 11198119 }, 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, 48 }, element { o, o, o, c, c, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 4, 8, 13, 17, 5, 9, 10, 6, 14, 7, 15, 8, 17, 13, 25, 26, 27, 28, 29, 30, 12, 13, 18, 16, 31, 32, 21, 33, 19, 34, 20, 35, 36, 18, 37, 21, 23, 22, 38, 39, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 89942, 10, -4 }, { 72458, 10, -4 }, { 72458, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 103602, 10, -4 }, { 108602, 10, -4 }, { 63282, 10, -4 }, { 54641, 10, -4 }, { 72342, 10, -4 }, { 107702, 10, -4 }, { 89781, 10, -4 }, { 45961, 10, -4 }, { 72342, 10, -4 }, { 63282, 10, -4 }, { 98762, 10, -4 }, { 3732, 10, -3 }, { 107783, 10, -4 }, { 28641, 10, -4 }, { 98723, 10, -4 }, { 2, 10, 0 }, { 98233, 10, -4 }, { 106702, 10, -4 }, { 108972, 10, -4 }, { 108602, 10, -4 }, { 114802, 10, -4 }, { 108602, 10, -4 }, { 50674, 10, -4 }, { 58644, 10, -4 }, { 113035, 10, -4 }, { 84377, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 57924, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 113164, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 104923, 10, -4 }, { 98699, 10, -4 }, { 92523, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -17673, 10, -4 }, { -28019, 10, -4 }, { 12673, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { -21334, 10, -4 }, { -12673, 10, -4 }, { -12881, 10, -4 }, { -17915, 10, -4 }, { -1802, 10, -3 }, { 2395, 10, -4 }, { 12742, 10, -4 }, { -12948, 10, -4 }, { 2673, 10, -4 }, { -2465, 10, -4 }, { 18019, 10, -4 }, { -17982, 10, -4 }, { 12811, 10, -4 }, { -13015, 10, -4 }, { 28019, 10, -4 }, { -18048, 10, -4 }, { -24434, 10, -4 }, { -26703, 10, -4 }, { -18234, 10, -4 }, { -18873, 10, -4 }, { -12673, 10, -4 }, { -6473, 10, -4 }, { -2268, 10, -3 }, { -22649, 10, -4 }, { -767, 10, -4 }, { 1578, 10, -3 }, { -8183, 10, -4 }, { -8214, 10, -4 }, { 656, 10, -4 }, { -22746, 10, -4 }, { -22716, 10, -4 }, { 1589, 10, -3 }, { -825, 10, -3 }, { -8281, 10, -4 }, { 28043, 10, -4 }, { 34219, 10, -4 }, { 27995, 10, -4 }, { -12691, 10, -4 }, { -21169, 10, -4 }, { -23406, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 14, 15, 19 }, aid2 { 6, 14, 15, 21, 19, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 609, 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 0 }, { 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 4 }, { 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 '00000371E07830000000000000000000000000000000000000003040 80000000000000810000001A00000000000C448098003200800004008802A05200020208002020 000888014008C808263280351C82300024C00108A98788CCF0CEC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,6,9-trimethyl-3-pentyl-benzo[c]chromene-1,4-dione" }, { 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 "6,6,9-trimethyl-3-pentylbenzo[c][1]benzopyran-1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,6,9-trimethyl-3-pentyl-benzo[c]chromene-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-amyl-6,6,9-trimethyl-benzo[c]chromene-1,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H24O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-1 0-16(15)21(3,4)24-20(18)19(14)23/h9-12H,5-8H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UFDYTRQMIXJHTH-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 { 48, 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 "324.17254462" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1=CC(=O)C2=C(C1=O)OC(C3=C2C=C(C=C3)C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1=CC(=O)C2=C(C1=O)OC(C3=C2C=C(C=C3)C)(C)C" }, { 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 { 434, 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 "324.17254462" } }, count { heavy-atom 24, 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 } } }