PC-Compounds ::= { { id { id cid 59304033 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 35, 13, 4, 5, 8, 16, 9, 17, 18, 12, 13, 19, 7, 9, 11, 10, 20, 21, 11, 22, 23, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 16, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 13, bottom 12, below 19, parity counterclockwise, 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 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 3732, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 } }, y { { 3345, 10, -3 }, { 1845, 10, -3 }, { 845, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { -1155, 10, -3 }, { -2155, 10, -3 }, { 345, 10, -3 }, { -655, 10, -3 }, { -2655, 10, -3 }, { -655, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { -3655, 10, -3 }, { -2155, 10, -3 }, { 1155, 10, -3 }, { 9276, 10, -4 }, { 2373, 10, -4 }, { 2465, 10, -3 }, { -27376, 10, -4 }, { -20473, 10, -4 }, { 655, 10, -3 }, { -965, 10, -3 }, { -2035, 10, -3 }, { -965, 10, -3 }, { 28819, 10, -4 }, { 2655, 10, -3 }, { 18081, 10, -4 }, { -3655, 10, -3 }, { -4275, 10, -3 }, { -3655, 10, -3 }, { -16181, 10, -4 }, { -1845, 10, -3 }, { -26919, 10, -4 }, { 3655, 10, -3 } }, style { annotation { wavy, wedge-down }, aid1 { 3, 5 }, aid2 { 4, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 287, 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 2 }, { 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 1 }, { 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 4 }, { 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 '00000371E07030000000000000000000000000000000000000002000 00000000000000000000001A00000800000D00808000020800000200880220D208000000002000 000808010000080800120001000040000480000880028800000E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(4-isobutylcyclohexa-2,4-dien-1-yl)propanoic 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 "(2S)-2-[4-(2-methylpropyl)-1-cyclohexa-2,4-dienyl]propanoi c acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]p ropanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]propanoi c acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]propanoi c acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(4-isobutylcyclohexa-2,4-dien-1-yl)propionic 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/C13H20O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/ h4-6,9-10,12H,7-8H2,1-3H3,(H,14,15)/t10-,12?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CQOKWTLHXHRQAV-NUHJPDEHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "208.146329876" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H20O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "208.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC1=CCC(C=C1)C(C)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 "C[C@@H](C1CC=C(C=C1)CC(C)C)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 { 373, 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 "208.146329876" } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }