PC-Compounds ::= { { id { id cid 21491 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 13, 29, 14, 30, 13, 14, 6, 7, 10, 11, 8, 12, 13, 9, 14, 15, 9, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, 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 } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 14, below 15, 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 }, conformers { { x { { 56646, 10, -4 }, { 34013, 10, -4 }, { 42634, 10, -4 }, { 2, 10, 0 }, { 32733, 10, -4 }, { 40823, 10, -4 }, { 35823, 10, -4 }, { 48913, 10, -4 }, { 45823, 10, -4 }, { 23222, 10, -4 }, { 26855, 10, -4 }, { 34945, 10, -4 }, { 46701, 10, -4 }, { 29945, 10, -4 }, { 38638, 10, -4 }, { 54577, 10, -4 }, { 52013, 10, -4 }, { 45175, 10, -4 }, { 51888, 10, -4 }, { 21306, 10, -4 }, { 17326, 10, -4 }, { 25138, 10, -4 }, { 31871, 10, -4 }, { 23211, 10, -4 }, { 21839, 10, -4 }, { 39961, 10, -4 }, { 31301, 10, -4 }, { 29929, 10, -4 }, { 6029, 10, -3 }, { 30368, 10, -4 } }, y { { 17247, 10, -4 }, { -22412, 10, -4 }, { 27428, 10, -4 }, { -12231, 10, -4 }, { 4324, 10, -4 }, { 10202, 10, -4 }, { -5186, 10, -4 }, { 4324, 10, -4 }, { -5186, 10, -4 }, { 1234, 10, -4 }, { 12414, 10, -4 }, { 18292, 10, -4 }, { 18292, 10, -4 }, { -13276, 10, -4 }, { -1071, 10, -3 }, { 1803, 10, -4 }, { 9694, 10, -4 }, { -11352, 10, -4 }, { -6475, 10, -4 }, { 7131, 10, -4 }, { -682, 10, -4 }, { -4662, 10, -4 }, { 16059, 10, -4 }, { 1743, 10, -3 }, { 877, 10, -3 }, { 21937, 10, -4 }, { 23308, 10, -4 }, { 14648, 10, -4 }, { 22263, 10, -4 }, { -27428, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 6, 7 }, aid2 { 12, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 282, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371E07038000000000000000000000000000001800000000000 00000000000000000000001A00000800000F008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188EE708F80000000000000000000000000 000001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H, 4-5H2,1-3H3,(H,11,12)(H,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LSPHULWDVZXLIL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 13, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.10485899" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H16O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(CCC1(C)C(=O)O)C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(CCC1(C)C(=O)O)C(=O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.10485899" } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }