PC-Compounds ::= {
  {
    id {
      id cid 61399135
    },
    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
      },
      element {
        cl,
        cl,
        s,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18
      },
      aid2 {
        10,
        17,
        7,
        9,
        7,
        8,
        14,
        25,
        26,
        7,
        10,
        11,
        9,
        12,
        13,
        15,
        16,
        19,
        17,
        20,
        18,
        21,
        15,
        16,
        22,
        23,
        18,
        24
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 71279, 10, -4 },
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 55443, 10, -4 },
              { 101279, 10, -4 },
              { 71279, 10, -4 },
              { 61279, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 91279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 73179, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 23291, 10, -4 },
              { 104379, 10, -4 },
              { 104379, 10, -4 }
            },
            y {
              { -1366, 10, -3 },
              { 1366, 10, -3 },
              { -4387, 10, -4 },
              { 11708, 10, -4 },
              { 366, 10, -3 },
              { 366, 10, -3 },
              { 366, 10, -3 },
              { 866, 10, -3 },
              { -134, 10, -3 },
              { -5, 10, -1 },
              { 1232, 10, -3 },
              { 1366, 10, -3 },
              { -634, 10, -3 },
              { 366, 10, -3 },
              { -5, 10, -1 },
              { 1232, 10, -3 },
              { 866, 10, -3 },
              { -134, 10, -3 },
              { 1769, 10, -3 },
              { 1986, 10, -3 },
              { -1254, 10, -3 },
              { -10369, 10, -4 },
              { 1769, 10, -3 },
              { -444, 10, -3 },
              { 903, 10, -3 },
              { -1709, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                6,
                6,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                14,
                17
              },
              aid2 {
                7,
                9,
                7,
                8,
                10,
                11,
                9,
                12,
                13,
                15,
                16,
                17,
                18,
                15,
                16,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 305, 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 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 1
      },
      {
        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 '00000371C07300004600000000000000000000000001600000003060
0000000000005801F400001C06100000000C0A815E2030C1B2481008A4032462440083F0A0610F
3848983C3066980820A2E19391842008609000E8C8071080000E08020000020101001004000004
020200000000000000'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 "3-chloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline"
      },
      {
        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 "3-chloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline"
      },
      {
        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 "3-chloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline"
      },
      {
        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 "3-chloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline"
      },
      {
        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 "3-chloranyl-4-(5-chloranyl-1,3-benzothiazol-2-yl)aniline"
      },
      {
        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 "[3-chloro-4-(5-chloro-1,3-benzothiazol-2-yl)phenyl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C13H8Cl2N2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2
-8(16)6-10(9)15/h1-6H,16H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RDWAKDPTLPSZOL-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 { 46, 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 "293.9785248"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H8Cl2N2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "295.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=C(C=C1N)Cl)C2=NC3=C(S2)C=CC(=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=C(C=C1N)Cl)C2=NC3=C(S2)C=CC(=C3)Cl"
      },
      {
        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 { 672, 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 "293.9785248"
      }
    },
    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
    }
  }
}