PC-Compounds ::= {
  {
    id {
      id cid 58708464
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        23,
        23
      },
      aid2 {
        9,
        15,
        14,
        23,
        9,
        16,
        22,
        6,
        8,
        12,
        10,
        13,
        8,
        9,
        11,
        24,
        11,
        25,
        26,
        17,
        27,
        14,
        28,
        17,
        16,
        18,
        19,
        22,
        20,
        29,
        21,
        30,
        21,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 82274, 10, -4 },
              { 2866, 10, -3 },
              { 90375, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 72641, 10, -4 },
              { 6358, 10, -3 },
              { 81282, 10, -4 },
              { 6358, 10, -3 },
              { 72641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 91984, 10, -4 },
              { 97018, 10, -4 },
              { 3732, 10, -3 },
              { 96951, 10, -4 },
              { 107018, 10, -4 },
              { 106951, 10, -4 },
              { 111984, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 63509, 10, -4 },
              { 63509, 10, -4 },
              { 77998, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 9383, 10, -3 },
              { 110138, 10, -4 },
              { 11003, 10, -3 },
              { 118184, 10, -4 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 }
            },
            y {
              { -14643, 10, -4 },
              { 1549, 10, -3 },
              { -735, 10, -4 },
              { -951, 10, -3 },
              { 49, 10, -3 },
              { 1049, 10, -3 },
              { 282, 10, -4 },
              { -4857, 10, -4 },
              { -4751, 10, -4 },
              { 15837, 10, -4 },
              { 10698, 10, -4 },
              { -451, 10, -3 },
              { 1549, 10, -3 },
              { 1049, 10, -3 },
              { -16772, 10, -4 },
              { -8131, 10, -4 },
              { 49, 10, -3 },
              { -25452, 10, -4 },
              { -817, 10, -3 },
              { -2549, 10, -3 },
              { -16849, 10, -4 },
              { -451, 10, -3 },
              { 2549, 10, -3 },
              { -11056, 10, -4 },
              { 22036, 10, -4 },
              { 13819, 10, -4 },
              { -1071, 10, -3 },
              { 2169, 10, -3 },
              { -30809, 10, -4 },
              { -2812, 10, -4 },
              { -30871, 10, -4 },
              { -16873, 10, -4 },
              { 2549, 10, -3 },
              { 3169, 10, -3 },
              { 2549, 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
              },
              aid1 {
                1,
                1,
                3,
                3,
                5,
                5,
                5,
                6,
                6,
                7,
                7,
                10,
                12,
                13,
                14,
                15,
                15,
                16,
                18,
                19,
                20
              },
              aid2 {
                9,
                15,
                9,
                16,
                6,
                8,
                12,
                10,
                13,
                8,
                11,
                11,
                17,
                14,
                17,
                16,
                18,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 475, 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 4
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07B20004000000000000000000000000001600000003060
C0000000000058C1F400001E04000000000C0C81DE0232C7F2081408B40724624400A3F8A0612A
3848983C366C980CA6A2E4B19B84302864C011E8E80F90C0F00EE000030000180100C000060000
300200000000000000'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 "7-(1,3-benzothiazol-2-yl)-3-methoxy-naphthalene-2-carbonit
rile"
      },
      {
        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 "7-(1,3-benzothiazol-2-yl)-3-methoxy-2-naphthalenecarbonitr
ile"
      },
      {
        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 "7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carbonitr
ile"
      },
      {
        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 "7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carbonitr
ile"
      },
      {
        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 "7-(1,3-benzothiazol-2-yl)-3-methoxy-naphthalene-2-carbonit
rile"
      },
      {
        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 "7-(1,3-benzothiazol-2-yl)-3-methoxy-naphthalene-2-carbonit
rile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H12N2OS/c1-22-17-10-12-6-7-13(8-14(12)9-15(17)
11-20)19-21-16-4-2-3-5-18(16)23-19/h2-10H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NVPUWRPMNOCIAR-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 { 5, 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 "316.06703418"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H12N2OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "316.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C2C=C(C=CC2=C1)C3=NC4=CC=CC=C4S3)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C2C=C(C=CC2=C1)C3=NC4=CC=CC=C4S3)C#N"
      },
      {
        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 { 742, 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 "316.06703418"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}