PC-Compounds ::= {
  {
    id {
      id cid 57397518
    },
    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,
        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,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        19,
        23,
        22,
        24,
        8,
        17,
        5,
        16,
        20,
        7,
        9,
        10,
        25,
        8,
        26,
        27,
        14,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        15,
        17,
        13,
        20,
        16,
        18,
        15,
        34,
        35,
        21,
        36,
        19,
        37,
        22,
        39,
        22,
        38,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          45
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 71951, 10, -4 },
              { 6358, 10, -3 },
              { 72641, 10, -4 },
              { 7172, 10, -3 },
              { 63118, 10, -4 },
              { 63233, 10, -4 },
              { 71604, 10, -4 },
              { 80437, 10, -4 },
              { 63465, 10, -4 },
              { 6358, 10, -3 },
              { 54641, 10, -4 },
              { 54632, 10, -4 },
              { 54747, 10, -4 },
              { 54641, 10, -4 },
              { 72067, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 66315, 10, -4 },
              { 6093, 10, -3 },
              { 57025, 10, -4 },
              { 77804, 10, -4 },
              { 71532, 10, -4 },
              { 65404, 10, -4 },
              { 774, 10, -2 },
              { 85842, 10, -4 },
              { 83475, 10, -4 },
              { 49227, 10, -4 },
              { 49414, 10, -4 },
              { 77472, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 77998, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 }
            },
            y {
              { -12721, 10, -4 },
              { -32722, 10, -4 },
              { 12724, 10, -4 },
              { -33068, 10, -4 },
              { -2793, 10, -3 },
              { 32722, 10, -4 },
              { 27622, 10, -4 },
              { 17623, 10, -4 },
              { 42722, 10, -4 },
              { 27823, 10, -4 },
              { -2376, 10, -4 },
              { -12375, 10, -4 },
              { -17722, 10, -4 },
              { 12523, 10, -4 },
              { 2524, 10, -4 },
              { -27722, 10, -4 },
              { 2724, 10, -4 },
              { -12721, 10, -4 },
              { -17722, 10, -4 },
              { -17513, 10, -4 },
              { -32722, 10, -4 },
              { -27722, 10, -4 },
              { -17722, 10, -4 },
              { -42722, 10, -4 },
              { 3576, 10, -3 },
              { 33424, 10, -4 },
              { 26475, 10, -4 },
              { 42793, 10, -4 },
              { 48921, 10, -4 },
              { 4265, 10, -3 },
              { 22418, 10, -4 },
              { 24785, 10, -4 },
              { 33228, 10, -4 },
              { 15561, 10, -4 },
              { -638, 10, -4 },
              { -313, 10, -4 },
              { -6522, 10, -4 },
              { -38922, 10, -4 },
              { -14393, 10, -4 },
              { -12352, 10, -4 },
              { -20822, 10, -4 },
              { -23091, 10, -4 },
              { -42722, 10, -4 },
              { -48922, 10, -4 },
              { -42722, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                8,
                11,
                11,
                12,
                12,
                13,
                13,
                14,
                16,
                18,
                19,
                21
              },
              aid2 {
                8,
                17,
                5,
                16,
                20,
                14,
                15,
                17,
                13,
                20,
                16,
                18,
                15,
                21,
                19,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 393, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07B30000000000000000000000000000000000000003C58
80000000000000B1FC00001E00080000000D0CC19E063EC6F2081400A20334674400928C2031A2
2018D8203EEC980D26E2C4B19B84B02A66C819CAE807B0D0F10EA0400102000240004080020400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(6-isobutyl-3-pyridyl)-6,7-dimethoxy-cinnoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-4-[6-(2-methylpropyl)-3-pyridinyl]cinnoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-4-[6-(2-methylpropyl)pyridin-3-yl]cinnoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-4-[6-(2-methylpropyl)pyridin-3-yl]cinnoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-4-[6-(2-methylpropyl)pyridin-3-yl]cinnoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(6-isobutyl-3-pyridyl)-6,7-dimethoxy-cinnoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H21N3O2/c1-12(2)7-14-6-5-13(10-20-14)16-11-21-
22-17-9-19(24-4)18(23-3)8-15(16)17/h5-6,8-12H,7H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "YHJDTVLYMMETGW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 33, 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 "323.16337692"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H21N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "323.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)CC1=NC=C(C=C1)C2=CN=NC3=CC(=C(C=C32)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)CC1=NC=C(C=C1)C2=CN=NC3=CC(=C(C=C32)OC)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 571, 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 "323.16337692"
      }
    },
    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
    }
  }
}