PC-Compounds ::= {
  {
    id {
      id cid 68085564
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        14,
        21,
        19,
        23,
        4,
        6,
        10,
        7,
        8,
        13,
        11,
        12,
        24,
        8,
        15,
        16,
        13,
        14,
        17,
        15,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        18,
        16,
        32,
        33,
        20,
        34,
        19,
        35,
        20,
        36,
        22,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 2868, 10, -3 },
              { 97128, 10, -4 },
              { 90437, 10, -4 },
              { 63981, 10, -4 },
              { 107073, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 92128, 10, -4 },
              { 112951, 10, -4 },
              { 111141, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 82346, 10, -4 },
              { 72641, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 113239, 10, -4 },
              { 9465, 10, -3 },
              { 107935, 10, -4 },
              { 116595, 10, -4 },
              { 117967, 10, -4 },
              { 116805, 10, -4 },
              { 113662, 10, -4 },
              { 105477, 10, -4 },
              { 77739, 10, -4 },
              { 7801, 10, -3 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 31963, 10, -4 },
              { 74762, 10, -4 },
              { 78747, 10, -4 },
              { 78841, 10, -4 },
              { 72641, 10, -4 },
              { 66441, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 }
            },
            y {
              { 13512, 10, -4 },
              { -16729, 10, -4 },
              { -19852, 10, -4 },
              { -12421, 10, -4 },
              { -16488, 10, -4 },
              { -18807, 10, -4 },
              { -16488, 10, -4 },
              { -11488, 10, -4 },
              { -1488, 10, -4 },
              { -28512, 10, -4 },
              { -26897, 10, -4 },
              { -9671, 10, -4 },
              { -11488, 10, -4 },
              { 3512, 10, -4 },
              { -26433, 10, -4 },
              { -1488, 10, -4 },
              { 3859, 10, -4 },
              { -16834, 10, -4 },
              { -11696, 10, -4 },
              { -128, 10, -3 },
              { 18512, 10, -4 },
              { 28512, 10, -4 },
              { -11763, 10, -4 },
              { -18159, 10, -4 },
              { -34176, 10, -4 },
              { -30541, 10, -4 },
              { -31913, 10, -4 },
              { -23252, 10, -4 },
              { -12193, 10, -4 },
              { -4007, 10, -4 },
              { -7149, 10, -4 },
              { -30582, 10, -4 },
              { 1612, 10, -4 },
              { 10058, 10, -4 },
              { -23034, 10, -4 },
              { 1841, 10, -4 },
              { 12686, 10, -4 },
              { 19589, 10, -4 },
              { 28512, 10, -4 },
              { 34712, 10, -4 },
              { 28512, 10, -4 },
              { -6381, 10, -4 },
              { -8683, 10, -4 },
              { -17144, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                5,
                5,
                7,
                8,
                9,
                9,
                9,
                10,
                13,
                14,
                17,
                18,
                19
              },
              aid2 {
                4,
                10,
                7,
                8,
                13,
                15,
                16,
                13,
                14,
                17,
                15,
                18,
                16,
                20,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    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 { 379, 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 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 5
      },
      {
        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 '00000371E07B30000000000000000000000000000001600000003C40
00000000000000B1FC00001E00080000000C2CE19E063EC6F2081400A20334674400928C2031A2
2018D8203E6C980C66E2C4F1DB96BC28E6C819C8E807B0F0EF0E20000002000200004000000400
040000000000000000'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 "4-ethoxy-2-(1-isopropylpyrazol-3-yl)-7-methoxy-quinoline"
      },
      {
        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 "4-ethoxy-7-methoxy-2-(1-propan-2-yl-3-pyrazolyl)quinoline"
      },
      {
        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 "4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline"
      },
      {
        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 "4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline"
      },
      {
        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 "4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline"
      },
      {
        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 "4-ethoxy-2-(1-isopropylpyrazol-3-yl)-7-methoxy-quinoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H21N3O2/c1-5-23-18-11-17(15-8-9-21(20-15)12(2)
3)19-16-10-13(22-4)6-7-14(16)18/h6-12H,5H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IQTWUNUUZSLKLL-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 { 32, 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 "311.16337692"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H21N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "311.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=CC(=NC2=C1C=CC(=C2)OC)C3=NN(C=C3)C(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=CC(=NC2=C1C=CC(=C2)OC)C3=NN(C=C3)C(C)C"
      },
      {
        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 { 492, 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 "311.16337692"
      }
    },
    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
    }
  }
}