PC-Compounds ::= {
  {
    id {
      id cid 67247112
    },
    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
      },
      element {
        s,
        f,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        6,
        12,
        16,
        7,
        9,
        12,
        10,
        11,
        31,
        12,
        13,
        13,
        8,
        21,
        22,
        10,
        23,
        24,
        11,
        25,
        26,
        27,
        28,
        29,
        30,
        14,
        15,
        32,
        33,
        16,
        17,
        18,
        19,
        34,
        20,
        35,
        20,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 23145, 10, -4 },
              { 22222, 10, -4 },
              { 31235, 10, -4 },
              { 36235, 10, -4 },
              { 39325, 10, -4 },
              { 26235, 10, -4 },
              { 22225, 10, -4 },
              { 2, 10, 0 },
              { 40245, 10, -4 },
              { 26235, 10, -4 },
              { 4247, 10, -3 },
              { 31235, 10, -4 },
              { 36235, 10, -4 },
              { 42113, 10, -4 },
              { 38045, 10, -4 },
              { 281, 10, -2 },
              { 43923, 10, -4 },
              { 24033, 10, -4 },
              { 39856, 10, -4 },
              { 29911, 10, -4 },
              { 16025, 10, -4 },
              { 20846, 10, -4 },
              { 16134, 10, -4 },
              { 14414, 10, -4 },
              { 41624, 10, -4 },
              { 46445, 10, -4 },
              { 27614, 10, -4 },
              { 20649, 10, -4 },
              { 48056, 10, -4 },
              { 46335, 10, -4 },
              { 38925, 10, -4 },
              { 47253, 10, -4 },
              { 4642, 10, -3 },
              { 50089, 10, -4 },
              { 17867, 10, -4 },
              { 435, 10, -2 },
              { 27389, 10, -4 }
            },
            y {
              { 818, 10, -4 },
              { -18873, 10, -4 },
              { 16696, 10, -4 },
              { 38603, 10, -4 },
              { 818, 10, -4 },
              { -8692, 10, -4 },
              { 21035, 10, -4 },
              { 30784, 10, -4 },
              { 21035, 10, -4 },
              { 38603, 10, -4 },
              { 30784, 10, -4 },
              { 6696, 10, -4 },
              { -8692, 10, -4 },
              { -16782, 10, -4 },
              { -25918, 10, -4 },
              { -26963, 10, -4 },
              { -34008, 10, -4 },
              { -36098, 10, -4 },
              { -43143, 10, -4 },
              { -44189, 10, -4 },
              { 21035, 10, -4 },
              { 1499, 10, -3 },
              { 35632, 10, -4 },
              { 28094, 10, -4 },
              { 1499, 10, -3 },
              { 21035, 10, -4 },
              { 44647, 10, -4 },
              { 41293, 10, -4 },
              { 28094, 10, -4 },
              { 35632, 10, -4 },
              { 44189, 10, -4 },
              { -20249, 10, -4 },
              { -12322, 10, -4 },
              { -3336, 10, -3 },
              { -36747, 10, -4 },
              { -48159, 10, -4 },
              { -49853, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                15,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                6,
                12,
                12,
                13,
                13,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 307, 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 6
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07381004000000000000000000000000001600000003000
0000058000000001C000001D04104000000C00C11B0C311087C81000A4022262240002D0092000
A809888038008888682280D9119420002890028888071080800E00000000000000000000000000
000000000000000000'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 "5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thi
adiazole"
      },
      {
        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 "5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thi
adiazole"
      },
      {
        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 "5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thi
adiazole"
      },
      {
        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 "5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thi
adiazole"
      },
      {
        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 "5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thi
adiazole"
      },
      {
        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 "5-(1,4-diazepan-1-yl)-3-(2-fluorobenzyl)-1,2,4-thiadiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H17FN4S/c15-12-5-2-1-4-11(12)10-13-17-14(20-18
-13)19-8-3-6-16-7-9-19/h1-2,4-5,16H,3,6-10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CVCSMWJHAKBBBR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "292.11579589"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H17FN4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "292.38"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CNCCN(C1)C2=NC(=NS2)CC3=CC=CC=C3F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CNCCN(C1)C2=NC(=NS2)CC3=CC=CC=C3F"
      },
      {
        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 { 693, 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 "292.11579589"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}