PC-Compounds ::= {
  {
    id {
      id cid 51233630
    },
    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,
        n,
        n,
        n,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        18,
        20,
        13,
        8,
        9,
        12,
        10,
        11,
        13,
        6,
        14,
        17,
        7,
        19,
        10,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        15,
        33,
        34,
        14,
        35,
        36,
        16,
        18,
        20,
        37,
        19,
        21,
        38,
        22,
        39,
        23,
        40,
        24,
        41,
        24,
        42,
        43
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          43
        },
        conformers {
          {
            x {
              { 95912, 10, -4 },
              { 66353, 10, -4 },
              { 68994, 10, -4 },
              { 62781, 10, -4 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 59209, 10, -4 },
              { 75673, 10, -4 },
              { 56103, 10, -4 },
              { 72566, 10, -4 },
              { 72101, 10, -4 },
              { 59674, 10, -4 },
              { 49889, 10, -4 },
              { 81886, 10, -4 },
              { 89306, 10, -4 },
              { 3732, 10, -3 },
              { 85969, 10, -4 },
              { 3732, 10, -3 },
              { 97975, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 59004, 10, -4 },
              { 53071, 10, -4 },
              { 81142, 10, -4 },
              { 79498, 10, -4 },
              { 50633, 10, -4 },
              { 52277, 10, -4 },
              { 72772, 10, -4 },
              { 78704, 10, -4 },
              { 71895, 10, -4 },
              { 65963, 10, -4 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 88647, 10, -4 },
              { 82878, 10, -4 },
              { 103634, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { 38351, 10, -4 },
              { -17241, 10, -4 },
              { 18717, 10, -4 },
              { -293, 10, -4 },
              { -21366, 10, -4 },
              { -29413, 10, -4 },
              { -3746, 10, -3 },
              { 16655, 10, -4 },
              { 11274, 10, -4 },
              { 715, 10, -3 },
              { 1769, 10, -4 },
              { 28222, 10, -4 },
              { -9798, 10, -4 },
              { -1186, 10, -3 },
              { 30285, 10, -4 },
              { 2358, 10, -3 },
              { -24413, 10, -4 },
              { 39413, 10, -4 },
              { -34413, 10, -4 },
              { 28566, 10, -4 },
              { -19413, 10, -4 },
              { -39413, 10, -4 },
              { -24413, 10, -4 },
              { -34413, 10, -4 },
              { 22852, 10, -4 },
              { 17529, 10, -4 },
              { 8354, 10, -4 },
              { 16153, 10, -4 },
              { 1007, 10, -3 },
              { 2271, 10, -4 },
              { -4428, 10, -4 },
              { 896, 10, -4 },
              { 34419, 10, -4 },
              { 29096, 10, -4 },
              { -5664, 10, -4 },
              { -10987, 10, -4 },
              { 17416, 10, -4 },
              { 44788, 10, -4 },
              { 26034, 10, -4 },
              { -13213, 10, -4 },
              { -45613, 10, -4 },
              { -21313, 10, -4 },
              { -37513, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                7,
                15,
                15,
                16,
                17,
                17,
                19,
                21,
                22,
                23
              },
              aid2 {
                18,
                20,
                6,
                17,
                7,
                19,
                16,
                18,
                20,
                19,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 443, 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 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 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 '00000371E07BA0004000000000000000000000000001624000003C40
0000000000005801FC00001E04080000000C08C5DE04B0C1B3080008AE0325725400830484219A
1058D838B874980860A2E091B1942008608600E8C8071000000800000000000000200000000000
000040000000000000'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-(benzotriazol-1-yl)-1-[4-(3-thienylmethyl)piperazin-1-yl
]ethanone"
      },
      {
        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-(1-benzotriazolyl)-1-[4-(3-thiophenylmethyl)-1-piperazin
yl]ethanone"
      },
      {
        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-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-
1-yl]ethanone"
      },
      {
        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-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-
1-yl]ethanone"
      },
      {
        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-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-
1-yl]ethanone"
      },
      {
        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-(benzotriazol-1-yl)-1-[4-(3-thenyl)piperazino]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H19N5OS/c23-17(12-22-16-4-2-1-3-15(16)18-19-22
)21-8-6-20(7-9-21)11-14-5-10-24-13-14/h1-5,10,13H,6-9,11-12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SZDDONJRRRYLJK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 15, 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 "341.13103142"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H19N5OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "341.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3"
      },
      {
        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 { 825, 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 "341.13103142"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}