PC-Compounds ::= {
  {
    id {
      id cid 71296127
    },
    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
      },
      element {
        o,
        o,
        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
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        23
      },
      aid2 {
        8,
        16,
        13,
        40,
        4,
        7,
        11,
        9,
        19,
        23,
        22,
        8,
        10,
        9,
        12,
        14,
        24,
        25,
        13,
        26,
        27,
        15,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        17,
        18,
        19,
        38,
        20,
        39,
        21,
        21,
        22,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        triple,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        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,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 88917, 10, -4 },
              { 70837, 10, -4 },
              { 75837, 10, -4 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 61056, 10, -4 },
              { 6001, 10, -3 },
              { 69146, 10, -4 },
              { 53624, 10, -4 },
              { 74904, 10, -4 },
              { 71225, 10, -4 },
              { 8485, 10, -3 },
              { 55703, 10, -4 },
              { 80735, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 25369, 10, -4 },
              { 47876, 10, -4 },
              { 50339, 10, -4 },
              { 75337, 10, -4 },
              { 68889, 10, -4 },
              { 65029, 10, -4 },
              { 70362, 10, -4 },
              { 84417, 10, -4 },
              { 90866, 10, -4 },
              { 61768, 10, -4 },
              { 56992, 10, -4 },
              { 49639, 10, -4 },
              { 7882, 10, -3 },
              { 86632, 10, -4 },
              { 82651, 10, -4 },
              { 3732, 10, -3 },
              { 6538, 10, -3 },
              { 95083, 10, -4 },
              { 5135, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { 556, 10, -4 },
              { 36896, 10, -4 },
              { 1758, 10, -3 },
              { 892, 10, -3 },
              { -29444, 10, -4 },
              { -34444, 10, -4 },
              { 15501, 10, -4 },
              { 5556, 10, -4 },
              { 1488, 10, -4 },
              { 22192, 10, -4 },
              { 26716, 10, -4 },
              { -8293, 10, -4 },
              { 27761, 10, -4 },
              { 31974, 10, -4 },
              { -11383, 10, -4 },
              { -9444, 10, -4 },
              { -14444, 10, -4 },
              { -14444, 10, -4 },
              { -24444, 10, -4 },
              { -24444, 10, -4 },
              { -29444, 10, -4 },
              { -29444, 10, -4 },
              { -34444, 10, -4 },
              { 24515, 10, -4 },
              { 16934, 10, -4 },
              { 329, 10, -2 },
              { 28215, 10, -4 },
              { -851, 10, -3 },
              { -14433, 10, -4 },
              { 21576, 10, -4 },
              { 26261, 10, -4 },
              { 30685, 10, -4 },
              { 38038, 10, -4 },
              { 33263, 10, -4 },
              { -1728, 10, -3 },
              { -13299, 10, -4 },
              { -5487, 10, -4 },
              { -11344, 10, -4 },
              { -11344, 10, -4 },
              { 37544, 10, -4 },
              { -35644, 10, -4 },
              { -37544, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                7,
                8,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                4,
                7,
                9,
                8,
                9,
                17,
                18,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 48, 10, 1 }
      },
      {
        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 7
      },
      {
        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 '00000371E07BB0000000000000000000000000000001600000003000
0000000000000001C000001E00080800000C0CE19E0632C692080600B20724624404B20C0021E2
0010D8203F6C980EB622C4F1DB87BC28E6C819D8E80F90D0110E00000142000000000000028400
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 "[3-cyano-5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy
-phenyl]-methylidyne-ammonium"
      },
      {
        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-cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-4-pyrazolyl]ox
y]phenyl]-methylidyneammonium"
      },
      {
        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-cyano-5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy
phenyl]-methylidyneazanium"
      },
      {
        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-cyano-5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy
phenyl]-methylidyneazanium"
      },
      {
        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-cyano-5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy
-phenyl]-methylidyne-azanium"
      },
      {
        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-cyano-5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy
-phenyl]-methylidyne-ammonium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H19N4O2/c1-4-15-17(16(5-2)21(20-15)6-7-22)23-1
4-9-12(11-18)8-13(10-14)19-3/h3,8-10,22H,4-7H2,1-2H3/q+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FDKFFEDNWJEELJ-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 { 21, 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 "311.15080086"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H19N4O2+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "311.36"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)[N+]#C)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 "CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)[N+]#C)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 { 754, 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 "311.15080086"
      }
    },
    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
    }
  }
}