PC-Compound ::= { id { id cid 5914128 }, 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, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 9, 22, 23, 22, 5, 6, 8, 7, 24, 25, 9, 10, 9, 13, 12, 14, 11, 26, 12, 16, 27, 15, 28, 29, 30, 31, 17, 18, 32, 33, 34, 19, 22, 20, 35, 21, 36, 21, 37, 38, 39, 40, 41 }, order { double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 9, right 13, rtop 15, rbottom 28, 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 { { 5855, 10, -3 }, { 101279, 10, -4 }, { 86279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 91279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 106279, 10, -4 }, { 52933, 10, -4 }, { 60817, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 74379, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 65079, 10, -4 }, { 97479, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 10091, 10, -3 }, { 109379, 10, -4 }, { 111648, 10, -4 } }, y { { 21767, 10, -4 }, { 4214, 10, -4 }, { 12874, 10, -4 }, { -786, 10, -4 }, { -3833, 10, -4 }, { 9214, 10, -4 }, { 4214, 10, -4 }, { -5786, 10, -4 }, { 12261, 10, -4 }, { 14214, 10, -4 }, { 9214, 10, -4 }, { -786, 10, -4 }, { 4214, 10, -4 }, { -15786, 10, -4 }, { -4446, 10, -4 }, { 14214, 10, -4 }, { -4446, 10, -4 }, { -13106, 10, -4 }, { -13106, 10, -4 }, { -21767, 10, -4 }, { -21767, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { -9502, 10, -4 }, { -6925, 10, -4 }, { 20414, 10, -4 }, { -3886, 10, -4 }, { 9583, 10, -4 }, { -15786, 10, -4 }, { -21986, 10, -4 }, { -15786, 10, -4 }, { 19584, 10, -4 }, { 17314, 10, -4 }, { 8845, 10, -4 }, { -13106, 10, -4 }, { -13106, 10, -4 }, { -27136, 10, -4 }, { -27136, 10, -4 }, { -7546, 10, -4 }, { -9815, 10, -4 }, { -1346, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 8, 10, 11, 15, 15, 17, 18, 19, 20 }, aid2 { 6, 8, 10, 12, 11, 12, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 507, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E0783000000000000000000000000000000180000000306000 000000000060014000001A00000000000C048098023208800004008802A0D20800020000240000 0888010008C808263280351880310024C00108A98788C8E08EC000020000100000800004000020 0000000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 2-[(E)-(4,6-dimethyl-1-oxo-indan-2-ylidene)methyl]benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(E)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]benzoic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 2-[(E)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 2-[(E)-(5,7-dimethyl-3-oxidanylidene-1H-inden-2-ylidene)methyl]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(E)-(1-keto-4,6-dimethyl-indan-2-ylidene)methyl]benzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H18O3/c1-12-8-13(2)17-11-15(19(21)18(17)9-12)10- 14-6-4-5-7-16(14)20(22)23-3/h4-10H,11H2,1-3H3/b15-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "MYOYKPSCVFGEAR-XNTDXEJSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 306125594, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H18O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 30635512, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=C2CC(=CC3=CC=CC=C3C(=O)OC)C(=O)C2=C1)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=C2C/C(=C\C3=CC=CC=C3C(=O)OC)/C(=O)C2=C1)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 434, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 306125594, 10, -6 } } }, 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 31 } }