PC-Compounds ::= {
  {
    id {
      id cid 53383642
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20
      },
      aid2 {
        15,
        20,
        11,
        6,
        7,
        10,
        8,
        9,
        11,
        15,
        36,
        37,
        8,
        21,
        22,
        9,
        23,
        24,
        25,
        26,
        27,
        28,
        13,
        14,
        12,
        15,
        18,
        16,
        29,
        17,
        30,
        19,
        31,
        19,
        32,
        20,
        33,
        34,
        35
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          36,
          37
        },
        conformers {
          {
            x {
              { 25, 10, -1 },
              { 53147, 10, -4 },
              { 44487, 10, -4 },
              { 44487, 10, -4 },
              { 42213, 10, -4 },
              { 35827, 10, -4 },
              { 53147, 10, -4 },
              { 35827, 10, -4 },
              { 53147, 10, -4 },
              { 44487, 10, -4 },
              { 44487, 10, -4 },
              { 35827, 10, -4 },
              { 53147, 10, -4 },
              { 35827, 10, -4 },
              { 34782, 10, -4 },
              { 53147, 10, -4 },
              { 35827, 10, -4 },
              { 26691, 10, -4 },
              { 44487, 10, -4 },
              { 2, 10, 0 },
              { 33706, 10, -4 },
              { 29721, 10, -4 },
              { 59253, 10, -4 },
              { 55268, 10, -4 },
              { 29721, 10, -4 },
              { 33706, 10, -4 },
              { 55268, 10, -4 },
              { 59253, 10, -4 },
              { 58517, 10, -4 },
              { 30457, 10, -4 },
              { 58517, 10, -4 },
              { 30457, 10, -4 },
              { 25402, 10, -4 },
              { 44487, 10, -4 },
              { 13834, 10, -4 },
              { 40924, 10, -4 },
              { 4811, 10, -3 }
            },
            y {
              { -33174, 10, -4 },
              { -2115, 10, -3 },
              { 1385, 10, -3 },
              { -6149, 10, -4 },
              { -37786, 10, -4 },
              { 8851, 10, -4 },
              { 8851, 10, -4 },
              { -1149, 10, -4 },
              { -1149, 10, -4 },
              { 2385, 10, -3 },
              { -1615, 10, -3 },
              { -2115, 10, -3 },
              { 2885, 10, -3 },
              { 2885, 10, -3 },
              { -31095, 10, -4 },
              { 3885, 10, -3 },
              { 3885, 10, -3 },
              { -17082, 10, -4 },
              { 4385, 10, -3 },
              { -24514, 10, -4 },
              { 14677, 10, -4 },
              { 7774, 10, -4 },
              { 7774, 10, -4 },
              { 14677, 10, -4 },
              { -73, 10, -4 },
              { -6976, 10, -4 },
              { -6976, 10, -4 },
              { -73, 10, -4 },
              { 2575, 10, -3 },
              { 2575, 10, -3 },
              { 4195, 10, -3 },
              { 4195, 10, -3 },
              { -11018, 10, -4 },
              { 5005, 10, -3 },
              { -23866, 10, -4 },
              { -4385, 10, -3 },
              { -3587, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                10,
                10,
                12,
                12,
                13,
                14,
                16,
                17,
                18
              },
              aid2 {
                15,
                20,
                13,
                14,
                15,
                18,
                16,
                17,
                19,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 338, 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 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 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 '00000371E07320004000000000000000000000000001200000003C40
0000000000000001C000001E04100000000C08C5D804B0C1834000088C0225525000830080650A
114888190864C808603AE0D591942188608600E8C9C71000000800000000000000000000000000
000000000000000000'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-amino-3-thienyl)-(4-phenylpiperazin-1-yl)methanone"
      },
      {
        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-amino-3-thiophenyl)-(4-phenyl-1-piperazinyl)methanone"
      },
      {
        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-aminothiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone"
      },
      {
        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-aminothiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone"
      },
      {
        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-azanylthiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone"
      },
      {
        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-amino-3-thienyl)-(4-phenylpiperazino)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H17N3OS/c16-14-13(6-11-20-14)15(19)18-9-7-17(8
-10-18)12-4-2-1-3-5-12/h1-6,11H,7-10,16H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VEZKIDOGGPMIOH-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 { 29, 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 "287.10923335"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H17N3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "287.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(SC=C3)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(SC=C3)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 { 778, 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 "287.10923335"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}