PC-Compounds ::= {
  {
    id {
      id cid 990970
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        18,
        15,
        22,
        12,
        10,
        12,
        14,
        10,
        13,
        9,
        22,
        26,
        8,
        22,
        26,
        41,
        42,
        15,
        12,
        13,
        16,
        17,
        18,
        19,
        28,
        29,
        20,
        30,
        21,
        31,
        23,
        24,
        32,
        21,
        33,
        34,
        25,
        35,
        25,
        36,
        37,
        27,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 73686, 10, -4 },
              { 81777, 10, -4 },
              { 88468, 10, -4 },
              { 66255, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 83468, 10, -4 },
              { 87535, 10, -4 },
              { 66101, 10, -4 },
              { 70087, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 72641, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 72641, 10, -4 },
              { 86671, 10, -4 },
              { 86671, 10, -4 },
              { 93199, 10, -4 },
              { 90057, 10, -4 },
              { 81871, 10, -4 },
              { 67544, 10, -4 },
              { 60358, 10, -4 }
            },
            y {
              { -3635, 10, -3 },
              { 8649, 10, -4 },
              { -3135, 10, -3 },
              { -1635, 10, -3 },
              { -1351, 10, -4 },
              { 23595, 10, -4 },
              { 9582, 10, -4 },
              { 17014, 10, -4 },
              { 30286, 10, -4 },
              { -6351, 10, -4 },
              { -1635, 10, -3 },
              { -2135, 10, -3 },
              { -6351, 10, -4 },
              { -2135, 10, -3 },
              { -1351, 10, -4 },
              { -21697, 10, -4 },
              { -1004, 10, -4 },
              { -3135, 10, -3 },
              { -1635, 10, -3 },
              { -16559, 10, -4 },
              { -6142, 10, -4 },
              { 1365, 10, -3 },
              { -3635, 10, -3 },
              { -2135, 10, -3 },
              { -3135, 10, -3 },
              { 25674, 10, -4 },
              { 34809, 10, -4 },
              { -7177, 10, -4 },
              { -274, 10, -4 },
              { -27897, 10, -4 },
              { 5196, 10, -4 },
              { -1015, 10, -3 },
              { -19679, 10, -4 },
              { -3022, 10, -4 },
              { -4255, 10, -3 },
              { -1825, 10, -3 },
              { -3445, 10, -3 },
              { 32287, 10, -4 },
              { 40473, 10, -4 },
              { 37331, 10, -4 },
              { 3635, 10, -3 },
              { 2837, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                11,
                11,
                11,
                13,
                14,
                14,
                16,
                17,
                18,
                19,
                20,
                23,
                24
              },
              aid2 {
                10,
                12,
                10,
                13,
                22,
                26,
                8,
                22,
                26,
                12,
                13,
                16,
                17,
                18,
                19,
                20,
                21,
                23,
                24,
                21,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 592, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 4
      },
      {
        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 '00000371C07BA0004400000000000000000000000001600000003060
8000000000000081D000001E06180000000C0A85DB20B3D0870A1008AA022772740092D00B6507
B01DA8011066C888283AC1DF91C42188608C02C8C9C71888008E00000000000200100000000000
040020000000000000'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 "2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-
(2-chlorophenyl)quinazolin-4-one"
      },
      {
        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 "2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)thio]methyl]-3-(2
-chlorophenyl)-4-quinazolinone"
      },
      {
        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 "2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-
(2-chlorophenyl)quinazolin-4-one"
      },
      {
        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 "2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-
(2-chlorophenyl)quinazolin-4-one"
      },
      {
        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 "2-[(4-azanyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3
-(2-chlorophenyl)quinazolin-4-one"
      },
      {
        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 "2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)thio]methyl]-3-(2
-chlorophenyl)quinazolin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H15ClN6OS/c1-11-22-23-18(25(11)20)27-10-16-21-
14-8-4-2-6-12(14)17(26)24(16)15-9-5-3-7-13(15)19/h2-9H,10,20H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BQCMUZBRGIQEAZ-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 { 33, 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 "398.0716580"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H15ClN6OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "398.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NN=C(N1N)SCC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NN=C(N1N)SCC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4Cl"
      },
      {
        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 { 115, 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 "398.0716580"
      }
    },
    count {
      heavy-atom 27,
      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 5
    }
  }
}