PC-Compound ::= { id { id cid 590836 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { 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, 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, 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, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 21, 24, 22, 23, 24, 23, 8, 9, 31, 32, 7, 10, 33, 34, 12, 37, 38, 11, 35, 36, 17, 18, 39, 19, 20, 40, 14, 41, 42, 13, 43, 44, 15, 45, 46, 16, 47, 48, 22, 51, 52, 21, 49, 50, 55, 56, 57, 58, 59, 60, 61, 62, 63, 53, 54, 64, 65, 66, 67, 68, 25, 26, 26, 28, 27, 29, 69, 30, 70, 30, 71, 72 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 89282, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 158564, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 152024, 10, -4 }, { 15601, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 139123, 10, -4 }, { 135138, 10, -4 }, { 2866, 10, -3 }, { 155273, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 144344, 10, -4 }, { 135874, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 161664, 10, -4 }, { 163933, 10, -4 }, { 155464, 10, -4 }, { 138144, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 } }, y { { -325, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -337, 10, -2 }, { 394, 10, -2 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 52869, 10, -4 }, { 506, 10, -2 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 }, { -175, 10, -2 }, { -113, 10, -2 }, { -175, 10, -2 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 }, { 42131, 10, -4 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -456, 10, -2 }, { -294, 10, -2 }, { -537, 10, -2 }, { -456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 25, 26, 27, 28, 29 }, aid2 { 26, 28, 27, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 416, 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 18 }, { 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 '00000371F0783800000000000000000000000000000000000000300000 000000000000010000001A00000000000D00A09802320880000400880220D20800020000240000 0888010008C808263280351882310024C00108A987CBC8E08E8000000000100000000000000020 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 "bis(7-methyloctyl) benzene-1,2-dicarboxylate" }, { 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 "benzene-1,2-dicarboxylic acid bis(7-methyloctyl) ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "bis(7-methyloctyl) benzene-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "bis(7-methyloctyl) benzene-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "benzene-1,2-dicarboxylic acid bis(7-methyloctyl) 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/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-1 2-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-2 0H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HBGGXOJOCNVPFY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 96, 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 { 41830831, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C26H42O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 41860928, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)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 { 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 { 41830831, 10, -5 } } }, count { heavy-atom 30, 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 } }