PC-Compounds ::= {
  {
    id {
      id cid 787437
    },
    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,
        s,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        14,
        15,
        14,
        6,
        8,
        11,
        15,
        34,
        35,
        18,
        7,
        22,
        23,
        9,
        26,
        27,
        10,
        24,
        25,
        10,
        12,
        14,
        13,
        28,
        29,
        15,
        18,
        16,
        17,
        19,
        30,
        20,
        31,
        21,
        32,
        21,
        33,
        36
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 6935, 10, -3 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 6935, 10, -3 },
              { 6029, 10, -3 },
              { 6029, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 77991, 10, -4 },
              { 4269, 10, -3 },
              { 86671, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 86709, 10, -4 },
              { 95312, 10, -4 },
              { 4269, 10, -3 },
              { 95389, 10, -4 },
              { 103991, 10, -4 },
              { 10403, 10, -3 },
              { 75459, 10, -4 },
              { 71441, 10, -4 },
              { 56244, 10, -4 },
              { 64226, 10, -4 },
              { 64226, 10, -4 },
              { 56244, 10, -4 },
              { 73988, 10, -4 },
              { 81958, 10, -4 },
              { 81352, 10, -4 },
              { 95288, 10, -4 },
              { 95412, 10, -4 },
              { 109348, 10, -4 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 109411, 10, -4 }
            },
            y {
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -10208, 10, -4 },
              { 5, 10, -1 },
              { 25, 10, -1 },
              { 208, 10, -4 },
              { 5347, 10, -4 },
              { -15347, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -15241, 10, -4 },
              { 5, 10, -1 },
              { -10275, 10, -4 },
              { -15, 10, -1 },
              { -0, 10, 0 },
              { -275, 10, -4 },
              { -15308, 10, -4 },
              { 15, 10, -1 },
              { 4692, 10, -4 },
              { -10342, 10, -4 },
              { -342, 10, -4 },
              { -853, 10, -4 },
              { 6045, 10, -4 },
              { -20044, 10, -4 },
              { -20137, 10, -4 },
              { 10137, 10, -4 },
              { 10044, 10, -4 },
              { -19976, 10, -4 },
              { -20006, 10, -4 },
              { 2846, 10, -4 },
              { -21508, 10, -4 },
              { 10892, 10, -4 },
              { -13462, 10, -4 },
              { 19, 10, -2 },
              { 112, 10, -2 },
              { 2738, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                9,
                9,
                10,
                12,
                13,
                13,
                16,
                17,
                19,
                20
              },
              aid2 {
                14,
                15,
                10,
                12,
                14,
                15,
                16,
                17,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 561, 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 5
      },
      {
        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 1
      },
      {
        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 2
      },
      {
        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 '00000371C07B00006000000000000000000000000000000000003040
80000000000000810000001C04100000000C00C15804300083400008940620424000A200006000
1008880008048808A022A0911184200860800088880F1080000E00000000000000000000000000
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 "3-amino-7-benzyl-1-thioxo-6,8-dihydro-5H-thiopyrano[3,4-c]
pyridine-4-carbonitrile"
      },
      {
        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 "3-amino-7-(phenylmethyl)-1-sulfanylidene-6,8-dihydro-5H-th
iopyrano[3,4-c]pyridine-4-carbonitrile"
      },
      {
        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 "3-amino-7-benzyl-1-sulfanylidene-6,8-dihydro-5<I>H</I>-thi
opyrano[3,4-c]pyridine-4-carbonitrile"
      },
      {
        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 "3-amino-7-benzyl-1-sulfanylidene-6,8-dihydro-5H-thiopyrano
[3,4-c]pyridine-4-carbonitrile"
      },
      {
        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 "3-azanyl-7-(phenylmethyl)-1-sulfanylidene-6,8-dihydro-5H-t
hiopyrano[3,4-c]pyridine-4-carbonitrile"
      },
      {
        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 "3-amino-7-benzyl-1-thioxo-6,8-dihydro-5H-thiopyrano[3,4-c]
pyridine-4-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H15N3S2/c17-8-13-12-6-7-19(9-11-4-2-1-3-5-11)1
0-14(12)16(20)21-15(13)18/h1-5H,6-7,9-10,18H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LROMJUZVIXUUQW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 24, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "313.07073984"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H15N3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "313.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CC2=C1C(=C(SC2=S)N)C#N)CC3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CC2=C1C(=C(SC2=S)N)C#N)CC3=CC=CC=C3"
      },
      {
        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 { 11, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "313.07073984"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}