PC-Compounds ::= {
  {
    id {
      id cid 13000765
    },
    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
      },
      element {
        cl,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18
      },
      aid2 {
        16,
        3,
        4,
        6,
        9,
        5,
        10,
        7,
        8,
        9,
        11,
        10,
        12,
        13,
        14,
        15,
        19,
        16,
        20,
        17,
        21,
        18,
        22,
        17,
        23,
        18,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 63961, 10, -4 },
              { 71332, 10, -4 },
              { 63961, 10, -4 },
              { 55301, 10, -4 },
              { 55301, 10, -4 },
              { 57393, 10, -4 },
              { 46641, 10, -4 },
              { 6728, 10, -3 },
              { 46641, 10, -4 },
              { 51186, 10, -4 },
              { 37702, 10, -4 },
              { 71646, 10, -4 },
              { 37702, 10, -4 },
              { 55332, 10, -4 },
              { 28641, 10, -4 },
              { 65631, 10, -4 },
              { 28641, 10, -4 },
              { 45027, 10, -4 },
              { 37773, 10, -4 },
              { 77819, 10, -4 },
              { 37773, 10, -4 },
              { 51673, 10, -4 },
              { 6818, 10, -3 },
              { 23284, 10, -4 }
            },
            y {
              { 3869, 10, -4 },
              { 911, 10, -3 },
              { 2439, 10, -4 },
              { 1911, 10, -3 },
              { 2411, 10, -3 },
              { 411, 10, -3 },
              { -5608, 10, -4 },
              { 911, 10, -3 },
              { -6638, 10, -4 },
              { 1911, 10, -3 },
              { -13896, 10, -4 },
              { 3764, 10, -4 },
              { -16028, 10, -4 },
              { 24457, 10, -4 },
              { -23384, 10, -4 },
              { 8902, 10, -4 },
              { -24457, 10, -4 },
              { 19318, 10, -4 },
              { -13182, 10, -4 },
              { -2436, 10, -4 },
              { -16599, 10, -4 },
              { 30657, 10, -4 },
              { -28388, 10, -4 },
              { -30109, 10, -4 },
              { 22439, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                2,
                3,
                4,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                16
              },
              aid2 {
                3,
                4,
                6,
                9,
                5,
                10,
                7,
                8,
                9,
                11,
                10,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                17,
                18
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 326, 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 3
      },
      {
        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 0
      },
      {
        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 0
      },
      {
        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 '00000371807380000400000000000000000000000001600000003C60
80000000000058B1FC00001C02080000000C0A811E2030C0F0000000A203246240009204002007
001898203066980820A281D3D180A40060880008C8071080C00E00004020000200000000804000
040000000000000000'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 "2-chloroindazolo[2,3-c][1,2,3]benzotriazine"
      },
      {
        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 "2-chloroindazolo[2,3-c][1,2,3]benzotriazine"
      },
      {
        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 "2-chloroindazolo[2,3-c][1,2,3]benzotriazine"
      },
      {
        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 "2-chloroindazolo[2,3-c][1,2,3]benzotriazine"
      },
      {
        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 "2-chloranylindazolo[2,3-c][1,2,3]benzotriazine"
      },
      {
        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 "2-chloroindazolo[2,3-c][1,2,3]benzotriazine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C13H7ClN4/c14-8-5-6-11-10(7-8)13-9-3-1-2-4-12(9)1
6-18(13)17-15-11/h1-7H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HSPWKJSACGMLHV-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 { 34, 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 "254.0359239"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H7ClN4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "254.67"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC2=C3C4=C(C=CC(=C4)Cl)N=NN3N=C2C=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC2=C3C4=C(C=CC(=C4)Cl)N=NN3N=C2C=C1"
      },
      {
        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 { 431, 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 "254.0359239"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}