PC-Compounds ::= {
  {
    id {
      id cid 70694004
    },
    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,
        44,
        45
      },
      element {
        o,
        o,
        n,
        n,
        n,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        14,
        19,
        22,
        26,
        5,
        10,
        17,
        9,
        18,
        15,
        7,
        8,
        12,
        9,
        11,
        10,
        15,
        13,
        27,
        16,
        28,
        18,
        29,
        14,
        30,
        16,
        31,
        32,
        20,
        21,
        33,
        22,
        34,
        35,
        23,
        36,
        24,
        37,
        38,
        39,
        25,
        40,
        25,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 37205, 10, -4 },
              { 28641, 10, -4 },
              { 67506, 10, -4 },
              { 72506, 10, -4 },
              { 77506, 10, -4 },
              { 72506, 10, -4 },
              { 63846, 10, -4 },
              { 72506, 10, -4 },
              { 63846, 10, -4 },
              { 64416, 10, -4 },
              { 54906, 10, -4 },
              { 81166, 10, -4 },
              { 54906, 10, -4 },
              { 45846, 10, -4 },
              { 80596, 10, -4 },
              { 45846, 10, -4 },
              { 61628, 10, -4 },
              { 81166, 10, -4 },
              { 37243, 10, -4 },
              { 65696, 10, -4 },
              { 51683, 10, -4 },
              { 28602, 10, -4 },
              { 59818, 10, -4 },
              { 45805, 10, -4 },
              { 49872, 10, -4 },
              { 2, 10, 0 },
              { 58519, 10, -4 },
              { 54978, 10, -4 },
              { 86536, 10, -4 },
              { 54978, 10, -4 },
              { 86493, 10, -4 },
              { 40488, 10, -4 },
              { 86536, 10, -4 },
              { 39386, 10, -4 },
              { 43345, 10, -4 },
              { 71862, 10, -4 },
              { 49161, 10, -4 },
              { 26459, 10, -4 },
              { 22501, 10, -4 },
              { 62339, 10, -4 },
              { 39639, 10, -4 },
              { 46228, 10, -4 },
              { 16879, 10, -4 },
              { 14643, 10, -4 },
              { 23121, 10, -4 }
            },
            y {
              { -2044, 10, -3 },
              { -45473, 10, -4 },
              { 2519, 10, -3 },
              { -20198, 10, -4 },
              { 2519, 10, -3 },
              { -198, 10, -4 },
              { -5198, 10, -4 },
              { 9802, 10, -4 },
              { -15198, 10, -4 },
              { 1568, 10, -3 },
              { 149, 10, -4 },
              { -5198, 10, -4 },
              { -20545, 10, -4 },
              { -15406, 10, -4 },
              { 1568, 10, -3 },
              { -499, 10, -3 },
              { 3328, 10, -3 },
              { -15198, 10, -4 },
              { -3044, 10, -3 },
              { 42416, 10, -4 },
              { 32235, 10, -4 },
              { -35473, 10, -4 },
              { 50506, 10, -4 },
              { 40325, 10, -4 },
              { 49461, 10, -4 },
              { -50506, 10, -4 },
              { 13764, 10, -4 },
              { 6348, 10, -4 },
              { -2098, 10, -4 },
              { -26744, 10, -4 },
              { 13764, 10, -4 },
              { -1869, 10, -4 },
              { -18298, 10, -4 },
              { -36257, 10, -4 },
              { -29339, 10, -4 },
              { 43064, 10, -4 },
              { 26571, 10, -4 },
              { -29655, 10, -4 },
              { -36573, 10, -4 },
              { 5617, 10, -3 },
              { 39677, 10, -4 },
              { 54477, 10, -4 },
              { -45149, 10, -4 },
              { -53627, 10, -4 },
              { -55864, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                11,
                12,
                13,
                14,
                17,
                17,
                20,
                21,
                23,
                24
              },
              aid2 {
                5,
                10,
                9,
                18,
                15,
                7,
                12,
                9,
                11,
                10,
                15,
                13,
                16,
                18,
                14,
                16,
                20,
                21,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 43, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 6
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07B30000000000000000000000000000001600000003C60
80000000000000B1FC00001E00080000000C0CE19E063EC6F2081400A20334674400928C2031A2
2018D8203E6C980D26E2C4F1DB86BC28E6C819CAE80790D0F30EA0000002000200004000000400
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-(2-methoxyethoxy)-4-(1-phenyl-4-pyrazolyl)quinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H19N3O2/c1-25-11-12-26-18-7-8-20-19(9-10-22-21
(20)13-18)16-14-23-24(15-16)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HHYCDNQUPPMKKX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 36, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "345.147726857"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H19N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "345.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COCCOC1=CC2=NC=CC(=C2C=C1)C3=CN(N=C3)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COCCOC1=CC2=NC=CC(=C2C=C1)C3=CN(N=C3)C4=CC=CC=C4"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 492, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "345.147726857"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}