PC-Compounds ::= {
  {
    id {
      id cid 219030
    },
    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
      },
      element {
        s,
        na,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        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
      },
      charge {
        {
          aid 2,
          value 1
        },
        {
          aid 7,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        3,
        9,
        10,
        17,
        24,
        19,
        25,
        9,
        11,
        29,
        9,
        12,
        13,
        22,
        26,
        13,
        27,
        28,
        12,
        15,
        16,
        14,
        17,
        21,
        19,
        30,
        20,
        31,
        18,
        22,
        23,
        20,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 3,
        top 9,
        bottom 10,
        below -1,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 6,
        bottom 7,
        below 26,
        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,
          44,
          45
        },
        conformers {
          {
            x {
              { 79939, 10, -4 },
              { 6721, 10, -3 },
              { 84939, 10, -4 },
              { 114939, 10, -4 },
              { 2866, 10, -3 },
              { 64103, 10, -4 },
              { 64103, 10, -4 },
              { 99939, 10, -4 },
              { 69939, 10, -4 },
              { 84939, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 94939, 10, -4 },
              { 99939, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 109939, 10, -4 },
              { 114939, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 94939, 10, -4 },
              { 109939, 10, -4 },
              { 124939, 10, -4 },
              { 124939, 10, -4 },
              { 2, 10, 0 },
              { 72756, 10, -4 },
              { 86016, 10, -4 },
              { 79113, 10, -4 },
              { 66029, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 8957, 10, -3 },
              { 91839, 10, -4 },
              { 100309, 10, -4 },
              { 113039, 10, -4 },
              { 124939, 10, -4 },
              { 131139, 10, -4 },
              { 124939, 10, -4 },
              { 124939, 10, -4 },
              { 131139, 10, -4 },
              { 124939, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 116, 10, -4 },
              { -17436, 10, -4 },
              { -8544, 10, -4 },
              { -8544, 10, -4 },
              { 10116, 10, -4 },
              { 8163, 10, -4 },
              { -7931, 10, -4 },
              { 17436, 10, -4 },
              { 116, 10, -4 },
              { 8776, 10, -4 },
              { 5116, 10, -4 },
              { -4884, 10, -4 },
              { 8776, 10, -4 },
              { 116, 10, -4 },
              { 10116, 10, -4 },
              { -9884, 10, -4 },
              { 116, 10, -4 },
              { 8776, 10, -4 },
              { 5116, 10, -4 },
              { -4884, 10, -4 },
              { -8544, 10, -4 },
              { 17436, 10, -4 },
              { 8776, 10, -4 },
              { -8544, 10, -4 },
              { 5116, 10, -4 },
              { 5639, 10, -4 },
              { 14882, 10, -4 },
              { 10897, 10, -4 },
              { 14057, 10, -4 },
              { 16316, 10, -4 },
              { -16084, 10, -4 },
              { -7984, 10, -4 },
              { -5444, 10, -4 },
              { -13914, 10, -4 },
              { -11644, 10, -4 },
              { 22806, 10, -4 },
              { 2576, 10, -4 },
              { 8776, 10, -4 },
              { 14976, 10, -4 },
              { -14744, 10, -4 },
              { -8544, 10, -4 },
              { -2344, 10, -4 },
              { 10485, 10, -4 },
              { 2016, 10, -4 },
              { -253, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                8,
                8,
                9,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                10,
                13,
                22,
                6,
                12,
                15,
                16,
                14,
                17,
                19,
                20,
                18,
                22,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2007.10.31"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 453, 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 "2021.05.07"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07B30204000000000000000000000000001600000003C40
0000000000005801C000001E04100000000C0CC5DE06BFC692C8140AA00334674440CA88207122
3008D8A03E7C988C6662E4B19B9430286ED01BC8E827B050030E00400002000000200080000400
000040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)meth
ylsulfinyl]-1,2-dihydrobenzimidazol-3-ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)me
thylsulfinyl]-1,2-dihydrobenzimidazol-3-ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "sodium;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)me
thylsulfinyl]-1,2-dihydrobenzimidazol-3-ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "sodium;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)me
thylsulfinyl]-1,2-dihydrobenzimidazol-3-ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)m
ethylsulfinyl]-1,2-dihydrobenzimidazol-3-ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "sodium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)meth
ylsulfinyl]-1,2-dihydrobenzimidazol-3-ide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H20N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24
(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8,17,20H,9H2,1-4H3;/q-1;+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YOIWYODMTXDBRG-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 "369.11230696"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H20N3NaO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "369.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CN=C(C(=C1OC)C)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC.[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CN=C(C(=C1OC)C)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC.[Na+]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 807, 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 "369.11230696"
      }
    },
    count {
      heavy-atom 25,
      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 2,
      tautomers -1
    }
  }
}