PC-Compounds ::= { { id { id cid 68729776 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 4, 18, 19, 17, 37, 17, 6, 10, 11, 20, 7, 21, 22, 12, 13, 9, 14, 15, 16, 17, 23, 24, 25, 26, 27, 28, 29, 14, 30, 15, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 16, bottom 17, below 23, 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, 43 }, conformers { { x { { 7404, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 827, 10, -2 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 1403, 10, -3 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 1732, 10, -3 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 1713, 10, -3 }, { 866, 10, -3 }, { 1093, 10, -3 }, { 3672, 10, -3 }, { 6848, 10, -3 }, { 6001, 10, -3 }, { 6228, 10, -3 }, { 6784, 10, -3 }, { 7404, 10, -3 }, { 8024, 10, -3 } }, y { { 42565, 10, -4 }, { 762, 10, -2 }, { 612, 10, -2 }, { 47565, 10, -4 }, { 162, 10, -2 }, { 212, 10, -2 }, { 312, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 47565, 10, -4 }, { 32565, 10, -4 }, { 224, 10, -2 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 581, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 493, 10, -2 }, { 493, 10, -2 }, { 71569, 10, -4 }, { 693, 10, -2 }, { 60831, 10, -4 }, { 793, 10, -2 }, { 52935, 10, -4 }, { 50665, 10, -4 }, { 42196, 10, -4 }, { 32565, 10, -4 }, { 26365, 10, -4 }, { 32565, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 12, 13 }, aid2 { 12, 13, 14, 15, 16, 14, 15 } } } } } }, 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 { 232, 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 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 '00000371E07030004000000000000000000000000000000000003000 00000000000000010000001A04000800000D00809800B2088000020A880220D208400200002000 0008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000 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 "2-(4-isobutylphenyl)propanoic acid;methylsulfinylmethane" }, { 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-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-isobutylphenyl)propionic acid;methylsulfinylmethane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H18O2.C2H6OS/c1-9(2)8-11-4-6-12(7-5-11)10(3)13 (14)15;1-4(2)3/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HZSXSMLQEWSGRS-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.14461580" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H24O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.4" }, { 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=CC=C(C=C1)C(C)C(=O)O.CS(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CS(=O)C" }, { 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 { 736, 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 "284.14461580" } }, count { heavy-atom 19, 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 2, tautomers -1 } } }