PC-Compounds ::= {
  {
    id {
      id cid 22334931
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        10,
        22,
        13,
        23,
        36,
        23,
        8,
        11,
        10,
        12,
        8,
        9,
        24,
        25,
        10,
        13,
        14,
        12,
        15,
        16,
        17,
        18,
        26,
        19,
        27,
        20,
        28,
        21,
        29,
        21,
        30,
        20,
        31,
        32,
        33,
        23,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 70087, 10, -4 },
              { 66101, 10, -4 },
              { 7801, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 63981, 10, -4 },
              { 6186, 10, -3 },
              { 57875, 10, -4 },
              { 7801, 10, -3 }
            },
            y {
              { 1095, 10, -3 },
              { -1905, 10, -3 },
              { 3595, 10, -3 },
              { 2095, 10, -3 },
              { -905, 10, -3 },
              { 1095, 10, -3 },
              { -905, 10, -3 },
              { -405, 10, -3 },
              { -1905, 10, -3 },
              { 595, 10, -3 },
              { -405, 10, -3 },
              { 595, 10, -3 },
              { -2405, 10, -3 },
              { -2405, 10, -3 },
              { -9397, 10, -4 },
              { 11297, 10, -4 },
              { -3405, 10, -3 },
              { -3405, 10, -3 },
              { -4258, 10, -4 },
              { 6158, 10, -4 },
              { -3905, 10, -3 },
              { 2095, 10, -3 },
              { 2595, 10, -3 },
              { -10127, 10, -4 },
              { -3224, 10, -4 },
              { -2095, 10, -3 },
              { -15596, 10, -4 },
              { 17496, 10, -4 },
              { -3715, 10, -3 },
              { -3715, 10, -3 },
              { -7379, 10, -4 },
              { 9279, 10, -4 },
              { -4525, 10, -3 },
              { 26776, 10, -4 },
              { 19873, 10, -4 },
              { 3905, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                9,
                9,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                8,
                11,
                10,
                12,
                10,
                13,
                14,
                12,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                21,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 412, 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 6
      },
      {
        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 5
      },
      {
        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 '00000371C07B31004000000000000000000000000000000000003C60
80000000000000B1F400001F04000800000C0885DE08B0C9B2081208A80324F24C0082D024611A
300898343074980860E2E09191942008608000E8C8071080800E00000000000000200000000000
000040000000000000'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-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylaceti
c 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 "2-[[3-[(2-fluorophenyl)methyl]-2-quinoxalinyl]thio]acetic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylaceti
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylaceti
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 "2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylethan
oic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[3-(2-fluorobenzyl)quinoxalin-2-yl]thio]acetic 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/C17H13FN2O2S/c18-12-6-2-1-5-11(12)9-15-17(23-10-1
6(21)22)20-14-8-4-3-7-13(14)19-15/h1-8H,9-10H2,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XBNOFYLEZDIRLK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 37, 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 "328.06817700"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H13FN2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "328.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C(=C1)CC2=NC3=CC=CC=C3N=C2SCC(=O)O)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C(=C1)CC2=NC3=CC=CC=C3N=C2SCC(=O)O)F"
      },
      {
        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 { 884, 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 "328.06817700"
      }
    },
    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 1,
      tautomers -1
    }
  }
}