PC-Compounds ::= { { id { id cid 6434217 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 8, 3, 4, 9, 10, 5, 8, 11, 6, 7, 20, 6, 21, 22, 23, 24, 8, 12, 25, 26, 27, 28, 29, 30, 31, 32, 33, 13, 34, 14, 15, 16, 35, 17, 36, 18, 37, 18, 38, 19, 39, 40, 41 }, order { double, 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, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 8, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 7, below 20, parity any, type tetrahedral }, planar { left 7, ltop 4, lbottom 8, right 12, rtop 13, rbottom 34, parity same, 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 }, conformers { { x { { 56137, 10, -4 }, { 32369, 10, -4 }, { 37147, 10, -4 }, { 39735, 10, -4 }, { 2342, 10, -3 }, { 2, 10, 0 }, { 53725, 10, -4 }, { 51137, 10, -4 }, { 33415, 10, -4 }, { 23234, 10, -4 }, { 34559, 10, -4 }, { 62385, 10, -4 }, { 62385, 10, -4 }, { 53725, 10, -4 }, { 71045, 10, -4 }, { 53725, 10, -4 }, { 71045, 10, -4 }, { 62385, 10, -4 }, { 62385, 10, -4 }, { 39595, 10, -4 }, { 17636, 10, -4 }, { 25765, 10, -4 }, { 18057, 10, -4 }, { 14142, 10, -4 }, { 39581, 10, -4 }, { 34063, 10, -4 }, { 27248, 10, -4 }, { 25756, 10, -4 }, { 1757, 10, -3 }, { 20712, 10, -4 }, { 2857, 10, -3 }, { 32954, 10, -4 }, { 40548, 10, -4 }, { 67754, 10, -4 }, { 48355, 10, -4 }, { 76415, 10, -4 }, { 48355, 10, -4 }, { 76415, 10, -4 }, { 68585, 10, -4 }, { 62385, 10, -4 }, { 56185, 10, -4 } }, y { { -3166, 10, -3 }, { 1574, 10, -4 }, { -17911, 10, -4 }, { -8252, 10, -4 }, { -23832, 10, -4 }, { -14435, 10, -4 }, { -1334, 10, -3 }, { -23, 10, -1 }, { 11519, 10, -4 }, { 5641, 10, -4 }, { -27571, 10, -4 }, { -834, 10, -3 }, { 166, 10, -3 }, { 666, 10, -3 }, { 666, 10, -3 }, { 1666, 10, -3 }, { 1666, 10, -3 }, { 2166, 10, -3 }, { 3166, 10, -3 }, { -1445, 10, -3 }, { -26064, 10, -4 }, { -29571, 10, -4 }, { -8547, 10, -4 }, { -16466, 10, -4 }, { 10871, 10, -4 }, { 17685, 10, -4 }, { 12167, 10, -4 }, { 11305, 10, -4 }, { 8163, 10, -4 }, { -23, 10, -4 }, { -25966, 10, -4 }, { -33559, 10, -4 }, { -29175, 10, -4 }, { -1144, 10, -3 }, { 356, 10, -3 }, { 356, 10, -3 }, { 1976, 10, -3 }, { 1976, 10, -3 }, { 3166, 10, -3 }, { 3786, 10, -3 }, { 3166, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 13, 13, 14, 15, 16, 17 }, aid2 { 11, 6, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 423, 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 1 }, { 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 1 }, { 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 '00000371E07820000000000000000000000000000001830000003060 00000000000000010000001A00000000000F048098003200800000008802A05200000200002000 000888010000C80820328011108020002080000889870888C08FC0000000000000008000000000 000001000008000000'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 "(3E)-1,7,7-trimethyl-3-(p-tolylmethylene)norbornan-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 "(3E)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]-2-bic yclo[2.2.1]heptanone" }, { 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 "(3E)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene ]bicyclo[2.2.1]heptan-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 "(3E)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicycl o[2.2.1]heptan-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 "(3E)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicycl o[2.2.1]heptan-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 "(3E)-1,7,7-trimethyl-3-(4-methylbenzylidene)norbornan-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16 (14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HEOCBCNFKCOKBX-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 { 45, 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 "254.167065321" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H22O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "254.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)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 "CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)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 { 171, 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 "254.167065321" } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }