PC-Compound ::= { id { id cid 6315264 }, 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 }, element { cl, o, o, o, o, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27 }, aid2 { 28, 7, 8, 12, 17, 9, 17, 7, 9, 11, 10, 9, 14, 12, 29, 13, 30, 13, 31, 15, 32, 19, 20, 17, 21, 22, 23, 24, 27, 25, 33, 26, 34, 23, 35, 24, 36, 37, 38, 28, 39, 28, 40, 41, 42, 43 }, order { single, single, single, single, single, double, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 2, lbottom 9, right 14, rtop 15, rbottom 32, 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, 42, 43 }, conformers { { x { { 13458, 10, -3 }, { 98744, 10, -4 }, { 63301, 10, -4 }, { 101851, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 10458, 10, -3 }, { 98744, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 11458, 10, -3 }, { 11958, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 11458, 10, -3 }, { 12958, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 11958, 10, -3 }, { 13458, 10, -3 }, { 2, 10, 0 }, { 12958, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 11768, 10, -3 }, { 10838, 10, -3 }, { 13268, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 11648, 10, -3 }, { 14078, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -26097, 10, -4 }, { 497, 10, -4 }, { -1456, 10, -4 }, { 26097, 10, -4 }, { 13544, 10, -4 }, { 13544, 10, -4 }, { 3544, 10, -4 }, { 8544, 10, -4 }, { 16592, 10, -4 }, { -1456, 10, -4 }, { 18544, 10, -4 }, { 3544, 10, -4 }, { 13544, 10, -4 }, { 8544, 10, -4 }, { -116, 10, -4 }, { -1456, 10, -4 }, { 3544, 10, -4 }, { -11456, 10, -4 }, { -8776, 10, -4 }, { -116, 10, -4 }, { 3544, 10, -4 }, { -11456, 10, -4 }, { -1456, 10, -4 }, { -16456, 10, -4 }, { -17436, 10, -4 }, { -8776, 10, -4 }, { -16456, 10, -4 }, { -17436, 10, -4 }, { -7656, 10, -4 }, { 24744, 10, -4 }, { 16644, 10, -4 }, { 13914, 10, -4 }, { -8776, 10, -4 }, { 5253, 10, -4 }, { 9744, 10, -4 }, { -14556, 10, -4 }, { 1644, 10, -4 }, { -22656, 10, -4 }, { -22806, 10, -4 }, { -8776, 10, -4 }, { -11086, 10, -4 }, { -19556, 10, -4 }, { -21825, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 10, 11, 12, 15, 15, 16, 16, 18, 18, 19, 20, 21, 22, 25, 26 }, aid2 { 7, 11, 10, 12, 13, 13, 19, 20, 21, 22, 23, 24, 25, 26, 23, 24, 28, 28 } } } } } }, 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 { 614, 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 4 }, { 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 4 }, { 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 '00000371C07838000400000000000000000000000001200000003060C0 000000000048015000001A02000000000C06809820320E800004008802A0D20802020800242500 088801460AC80C273685371E823B60A5E01508A98788ECBCCE6400000800080000C80000100010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(2Z)-2-[(4-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 4-methylbenzoate" }, { 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 "4-methylbenzoic acid [(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-6-benzofuranyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-y l] 4-methylbenzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxidanylidene-1-benz ofuran-6-yl] 4-methylbenzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-methylbenzoic acid [(2Z)-2-(4-chlorobenzylidene)-3-keto-coumaran-6-yl] 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/C23H15ClO4/c1-14-2-6-16(7-3-14)23(26)27-18-10-11-19 -20(13-18)28-21(22(19)25)12-15-4-8-17(24)9-5-15/h2-13H,1H3/b21-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "IPEZKGUVDFHDIS-MTJSOVHGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 390065887, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H15ClO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3908158, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=C(C=C4)Cl)O3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)/C(=C/C4=CC=C(C=C4)Cl )/O3" }, { 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 { 526, 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 { 390065887, 10, -6 } } }, count { heavy-atom 28, 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 3 } }