PC-Compounds ::= { { id { id cid 43833349 }, 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 }, element { s, 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, 1, 1, 2, 3, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 3, 4, 5, 13, 12, 31, 7, 9, 12, 13, 8, 14, 15, 10, 11, 16, 10, 17, 18, 19, 20, 12, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, double, double, single, 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 } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 10, below 16, 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 }, conformers { { x { { 37147, 10, -4 }, { 56137, 10, -4 }, { 27489, 10, -4 }, { 39735, 10, -4 }, { 46806, 10, -4 }, { 37147, 10, -4 }, { 32369, 10, -4 }, { 39735, 10, -4 }, { 2342, 10, -3 }, { 2, 10, 0 }, { 53725, 10, -4 }, { 51137, 10, -4 }, { 34559, 10, -4 }, { 33415, 10, -4 }, { 23234, 10, -4 }, { 41935, 10, -4 }, { 17636, 10, -4 }, { 25765, 10, -4 }, { 18057, 10, -4 }, { 14142, 10, -4 }, { 59664, 10, -4 }, { 55674, 10, -4 }, { 2948, 10, -3 }, { 40759, 10, -4 }, { 39581, 10, -4 }, { 34063, 10, -4 }, { 27248, 10, -4 }, { 25756, 10, -4 }, { 1757, 10, -3 }, { 20712, 10, -4 }, { 25883, 10, -4 } }, y { { -19545, 10, -4 }, { -13975, 10, -4 }, { -22134, 10, -4 }, { -29204, 10, -4 }, { -16957, 10, -4 }, { -226, 10, -4 }, { 19259, 10, -4 }, { 9433, 10, -4 }, { -6147, 10, -4 }, { 325, 10, -3 }, { 4345, 10, -4 }, { -5315, 10, -4 }, { -9886, 10, -4 }, { 29204, 10, -4 }, { 23326, 10, -4 }, { 17643, 10, -4 }, { -838, 10, -3 }, { -11886, 10, -4 }, { 9138, 10, -4 }, { 1218, 10, -4 }, { 2567, 10, -4 }, { 1023, 10, -3 }, { -633, 10, -3 }, { -9886, 10, -4 }, { 28556, 10, -4 }, { 3537, 10, -3 }, { 29852, 10, -4 }, { 2899, 10, -3 }, { 25848, 10, -4 }, { 17662, 10, -4 }, { -28122, 10, -4 } }, style { annotation { wavy, wedge-down }, aid1 { 6, 8 }, aid2 { 13, 16 } } } } } }, 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 { 404, 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 2 }, { 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 '00000371E07038004000000000000000000000000001830000003000 00000000000000000000001A04000800000F0484C0008200000000820800801000704000000000 000000010000000000120000000000000000000000010888C08F80000000000000008000000000 000001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4R)-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic 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 "[(4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanes ulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]m ethanesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanes ulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4R)-7,7-dimethyl-2-oxidanylidene-1-bicyclo[2.2.1]heptany l]methanesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4R)-2-keto-7,7-dimethyl-norbornan-1-yl]methanesulfonic 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/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)1 4/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MIOPJNTWMNEORI-PVSHWOEXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 5, 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 "232.07693016" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H16O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "232.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1([C@@H]2CCC1(C(=O)C2)CS(=O)(=O)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 { 798, 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 "232.07693016" } }, 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 } } }