PC-Compounds ::= { { id { id cid 644496 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22 }, aid2 { 2, 3, 9, 21, 22, 48, 23, 49, 22, 23, 10, 16, 17, 18, 19, 11, 12, 24, 14, 25, 26, 15, 27, 28, 14, 15, 20, 29, 30, 31, 32, 33, 18, 34, 35, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 23 }, order { double, double, single, single, 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, 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 }, conformers { { x { { 71486, 10, -4 }, { 61486, 10, -4 }, { 81486, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 71486, 10, -4 }, { 71486, 10, -4 }, { 71486, 10, -4 }, { 80146, 10, -4 }, { 62825, 10, -4 }, { 71486, 10, -4 }, { 80146, 10, -4 }, { 62825, 10, -4 }, { 62825, 10, -4 }, { 80146, 10, -4 }, { 62825, 10, -4 }, { 80146, 10, -4 }, { 71486, 10, -4 }, { 71486, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 76855, 10, -4 }, { 82266, 10, -4 }, { 86252, 10, -4 }, { 5672, 10, -3 }, { 60705, 10, -4 }, { 76855, 10, -4 }, { 86252, 10, -4 }, { 82266, 10, -4 }, { 60705, 10, -4 }, { 5672, 10, -3 }, { 60705, 10, -4 }, { 5672, 10, -3 }, { 86252, 10, -4 }, { 82266, 10, -4 }, { 5672, 10, -3 }, { 60705, 10, -4 }, { 82266, 10, -4 }, { 86252, 10, -4 }, { 77686, 10, -4 }, { 71486, 10, -4 }, { 65286, 10, -4 }, { 65286, 10, -4 }, { 71486, 10, -4 }, { 77686, 10, -4 }, { 0, 10, 0 }, { 3672, 10, -3 } }, y { { 162, 10, -2 }, { 162, 10, -2 }, { 162, 10, -2 }, { 487, 10, -2 }, { 437, 10, -2 }, { 337, 10, -2 }, { 587, 10, -2 }, { 462, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 762, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 862, 10, -2 }, { 62, 10, -2 }, { 437, 10, -2 }, { 487, 10, -2 }, { 531, 10, -2 }, { 55374, 10, -4 }, { 62277, 10, -4 }, { 62277, 10, -4 }, { 55374, 10, -4 }, { 793, 10, -2 }, { 70123, 10, -4 }, { 77026, 10, -4 }, { 77026, 10, -4 }, { 70123, 10, -4 }, { 47026, 10, -4 }, { 40123, 10, -4 }, { 40123, 10, -4 }, { 47026, 10, -4 }, { 32277, 10, -4 }, { 25374, 10, -4 }, { 25374, 10, -4 }, { 32277, 10, -4 }, { 862, 10, -2 }, { 924, 10, -2 }, { 862, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 456, 10, -2 }, { 468, 10, -2 } } } } } }, 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 { 406, 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 8 }, { 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 3 }, { 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 '00000371E07338004000000000000000000000000000000000003C40 00000000000000000000001E04004800000D28C180048208030002020800009008720000000000 000000004800000140020080001400000000008100011080000E00000000000000001000000000 000000000000000000'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-(4-methylcyclohexyl)-4-methylsulfonyl-piperazine;oxalic 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-(4-methylcyclohexyl)-4-methylsulfonylpiperazine;oxalic 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-(4-methylcyclohexyl)-4-methylsulfonylpiperazine;oxalic 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-(4-methylcyclohexyl)-4-methylsulfonylpiperazine;oxalic 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 "ethanedioic acid;1-(4-methylcyclohexyl)-4-methylsulfonyl-piperazine" }, { 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-mesyl-4-(4-methylcyclohexyl)piperazine;oxalic 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/C12H24N2O2S.C2H2O4/c1-11-3-5-12(6-4-11)13-7-9-14( 10-8-13)17(2,15)16;3-1(4)2(5)6/h11-12H,3-10H2,1-2H3;(H,3,4)(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IMVYWEMMIPHZAI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.15115773" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H26N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.43" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC(CC1)N2CCN(CC2)S(=O)(=O)C.C(=O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC(CC1)N2CCN(CC2)S(=O)(=O)C.C(=O)(C(=O)O)O" }, { 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 { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.15115773" } }, count { heavy-atom 23, 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 2, tautomers -1 } } }