PC-Compounds ::= { { id { id cid 71152406 }, 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 }, element { o, o, o, o, 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, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 12, 41, 12, 20, 42, 20, 6, 9, 12, 21, 7, 22, 23, 8, 24, 25, 10, 26, 27, 11, 13, 15, 28, 29, 14, 16, 17, 30, 19, 31, 32, 20, 33, 34, 18, 35, 18, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 12, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 68671, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 68671, 10, -4 }, { 2, 10, 0 } }, y { { 19, 10, -2 }, { -131, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { -131, 10, -2 }, { -81, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { -231, 10, -2 }, { 169, 10, -2 }, { -281, 10, -2 }, { -81, 10, -2 }, { -281, 10, -2 }, { -231, 10, -2 }, { 219, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -431, 10, -2 }, { -281, 10, -2 }, { 319, 10, -2 }, { -69, 10, -2 }, { -7023, 10, -4 }, { -13926, 10, -4 }, { 823, 10, -4 }, { 7726, 10, -4 }, { 7977, 10, -4 }, { 1074, 10, -4 }, { 15823, 10, -4 }, { 22726, 10, -4 }, { -25, 10, -1 }, { -1835, 10, -3 }, { -1835, 10, -3 }, { 22977, 10, -4 }, { 16074, 10, -4 }, { -412, 10, -2 }, { -412, 10, -2 }, { -493, 10, -2 }, { -22731, 10, -4 }, { -312, 10, -2 }, { -33469, 10, -4 }, { 5, 10, -1 }, { 431, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 9, 9, 11, 13, 16, 17 }, aid2 { 6, 11, 13, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 314, 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 4 }, { 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 2 }, { 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 9 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00809800320880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8E08E80000000001000000000000000 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 "2-(2-ethylphenyl)octanedioic acid" }, { 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 "2-(2-ethylphenyl)octanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-ethylphenyl)octanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-ethylphenyl)octanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-ethylphenyl)octanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-ethylphenyl)suberic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H22O4/c1-2-12-8-6-7-9-13(12)14(16(19)20)10-4-3 -5-11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ATJTYCBIGAHODS-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 { 35, 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 "278.15180918" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=CC=C1C(CCCCCC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=CC=C1C(CCCCCC(=O)O)C(=O)O" }, { 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 { 746, 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 "278.15180918" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }