PC-Compounds ::= {
  {
    id {
      id cid 73686484
    },
    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,
        43
      },
      element {
        s,
        o,
        o,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        19,
        20,
        11,
        37,
        11,
        6,
        9,
        10,
        19,
        21,
        7,
        11,
        26,
        8,
        27,
        28,
        9,
        29,
        30,
        31,
        32,
        12,
        13,
        14,
        33,
        15,
        34,
        16,
        35,
        16,
        36,
        17,
        18,
        38,
        19,
        39,
        21,
        22,
        23,
        24,
        40,
        25,
        41,
        25,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 11,
        below 26,
        parity any,
        type tetrahedral
      },
      planar {
        left 17,
        ltop 16,
        lbottom 38,
        right 18,
        rtop 19,
        rbottom 39,
        parity any,
        type planar
      }
    },
    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,
          43
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 117098, 10, -4 },
              { 100625, 10, -4 },
              { 107619, 10, -4 },
              { 46783, 10, -4 },
              { 113497, 10, -4 },
              { 123007, 10, -4 },
              { 123007, 10, -4 },
              { 113497, 10, -4 },
              { 97619, 10, -4 },
              { 110406, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 77619, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 107373, 10, -4 },
              { 129173, 10, -4 },
              { 124296, 10, -4 },
              { 124296, 10, -4 },
              { 129173, 10, -4 },
              { 108127, 10, -4 },
              { 116018, 10, -4 },
              { 95719, 10, -4 },
              { 95719, 10, -4 },
              { 79519, 10, -4 },
              { 79519, 10, -4 },
              { 115182, 10, -4 },
              { 64519, 10, -4 },
              { 65719, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { 5573, 10, -4 },
              { 13898, 10, -4 },
              { 8546, 10, -4 },
              { -11134, 10, -4 },
              { -10521, 10, -4 },
              { -3044, 10, -4 },
              { -6134, 10, -4 },
              { -16134, 10, -4 },
              { -19224, 10, -4 },
              { -11134, 10, -4 },
              { 6466, 10, -4 },
              { -2474, 10, -4 },
              { -19794, 10, -4 },
              { -2474, 10, -4 },
              { -19794, 10, -4 },
              { -11134, 10, -4 },
              { -11134, 10, -4 },
              { -2474, 10, -4 },
              { -2474, 10, -4 },
              { 2526, 10, -4 },
              { -7474, 10, -4 },
              { 7526, 10, -4 },
              { -12474, 10, -4 },
              { 2526, 10, -4 },
              { -7474, 10, -4 },
              { -2074, 10, -4 },
              { -6782, 10, -4 },
              { -7, 10, -3 },
              { -22199, 10, -4 },
              { -15486, 10, -4 },
              { -22324, 10, -4 },
              { -24888, 10, -4 },
              { 2895, 10, -4 },
              { -25164, 10, -4 },
              { 2895, 10, -4 },
              { -25164, 10, -4 },
              { 19794, 10, -4 },
              { -16504, 10, -4 },
              { 2895, 10, -4 },
              { 13726, 10, -4 },
              { -18674, 10, -4 },
              { 5626, 10, -4 },
              { -10574, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                10,
                10,
                12,
                13,
                14,
                15,
                17,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                19,
                20,
                19,
                21,
                11,
                12,
                13,
                14,
                15,
                16,
                16,
                18,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 504, 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 5
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07B3000400000000000000000000000000162C000003060
0000000000005801F400001E04000800000C28C1DE0430C9B3081208AC0324F24C0083F0A0610A
3848983DB864980A20B2E091B1846008648000F8C8079891020E08000000000001001000000000
000200000000000000'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 "1-[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenyl]pyrrolidine-2-
carboxylic acid"
      },
      {
        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 "1-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-2-pyrrolidi
necarboxylic acid"
      },
      {
        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 "1-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-
2-carboxylic acid"
      },
      {
        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 "1-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-
2-carboxylic acid"
      },
      {
        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 "1-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-
2-carboxylic acid"
      },
      {
        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 "1-[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenyl]proline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H18N2O2S/c23-20(24)17-5-3-13-22(17)15-10-7-14(
8-11-15)9-12-19-21-16-4-1-2-6-18(16)25-19/h1-2,4,6-12,17H,3,5,13H2,(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PEYUASZMFWJGEA-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 { 49, 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 "350.10889899"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H18N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "350.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC(N(C1)C2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC(N(C1)C2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3)C(=O)O"
      },
      {
        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 { 817, 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 "350.10889899"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}