PC-Compounds ::= { { id { id cid 70636093 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 29, 59, 30, 60, 29, 30, 7, 8, 11, 31, 9, 10, 12, 32, 8, 33, 34, 35, 36, 10, 37, 38, 39, 40, 13, 41, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 17, 49, 50, 18, 51, 52, 19, 21, 20, 22, 20, 23, 24, 25, 53, 26, 54, 27, 55, 28, 56, 27, 29, 28, 30, 57, 58 }, 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, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 64641, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 64641, 10, -4 }, { 116603, 10, -4 }, { 3, 10, 0 }, { 126603, 10, -4 }, { 121603, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 107942, 10, -4 }, { 3866, 10, -3 }, { 99282, 10, -4 }, { 4732, 10, -3 }, { 90622, 10, -4 }, { 55981, 10, -4 }, { 81962, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 118207, 10, -4 }, { 28395, 10, -4 }, { 127679, 10, -4 }, { 132429, 10, -4 }, { 126352, 10, -4 }, { 116853, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 103957, 10, -4 }, { 111928, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 103267, 10, -4 }, { 95297, 10, -4 }, { 43335, 10, -4 }, { 51306, 10, -4 }, { 86636, 10, -4 }, { 94607, 10, -4 }, { 59966, 10, -4 }, { 51996, 10, -4 }, { 87331, 10, -4 }, { 59272, 10, -4 }, { 59272, 10, -4 }, { 87331, 10, -4 }, { 59272, 10, -4 }, { 87331, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 } }, y { { 4, 10, 0 }, { -4, 10, 0 }, { 4, 10, 0 }, { -4, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 1866, 10, -3 }, { -1, 10, 0 }, { -1866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 4011, 10, -4 }, { -4011, 10, -4 }, { 3894, 10, -4 }, { 1212, 10, -3 }, { 22646, 10, -4 }, { 22646, 10, -4 }, { -3894, 10, -4 }, { -1212, 10, -3 }, { -22646, 10, -4 }, { -22646, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { 231, 10, -2 }, { -231, 10, -2 }, { 69, 10, -2 }, { -69, 10, -2 }, { 231, 10, -2 }, { -231, 10, -2 }, { 462, 10, -2 }, { -462, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 19, 21, 20, 22, 23, 24, 25, 26, 27, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 542, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { 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 "2021.05.07" }, value binary '00000371E07838000000000000000000000018300000000000003060 00000000000000014000001A00000800000D00809800300880000200880220D208000200002400 000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cycloprop ylpropyl)benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cycloprop ylpropyl)benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cycloprop ylpropyl)benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cycloprop ylpropyl)benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cycloprop ylpropyl)benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cycloprop ylpropyl)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H30O4/c27-25(28)21-11-13-23(19(15-21)5-1-3-17- 7-8-17)24-14-12-22(26(29)30)16-20(24)6-2-4-18-9-10-18/h11-18H,1-10H2,(H,27,28) (H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XMCWMLKGFSMIKN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 75, 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 "406.21440943" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H30O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1CCCC2=C(C=CC(=C2)C(=O)O)C3=C(C=C(C=C3)C(=O)O)CCCC4CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1CCCC2=C(C=CC(=C2)C(=O)O)C3=C(C=C(C=C3)C(=O)O)CCCC4CC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "406.21440943" } }, 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 } } }