PC-Compounds ::= {
  {
    id {
      id cid 56840757
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        23
      },
      aid2 {
        19,
        42,
        22,
        43,
        5,
        8,
        11,
        12,
        17,
        6,
        24,
        25,
        7,
        26,
        27,
        9,
        28,
        29,
        10,
        13,
        14,
        15,
        12,
        16,
        30,
        31,
        32,
        18,
        17,
        33,
        19,
        34,
        20,
        35,
        21,
        36,
        37,
        23,
        38,
        22,
        22,
        39,
        23,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 57441, 10, -4 },
              { 61426, 10, -4 },
              { 532, 10, -2 },
              { 49215, 10, -4 },
              { 66101, 10, -4 },
              { 70087, 10, -4 },
              { 411, 10, -2 },
              { 32631, 10, -4 },
              { 349, 10, -2 },
              { 6069, 10, -3 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 29132, 10, -4 },
              { 6069, 10, -3 },
              { 29132, 10, -4 },
              { 7801, 10, -3 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 4666, 10, -3 },
              { 6935, 10, -3 }
            },
            y {
              { 33623, 10, -4 },
              { 43623, 10, -4 },
              { -16377, 10, -4 },
              { -46377, 10, -4 },
              { -11377, 10, -4 },
              { -1377, 10, -4 },
              { 3623, 10, -4 },
              { -26377, 10, -4 },
              { 13623, 10, -4 },
              { -31377, 10, -4 },
              { -11377, 10, -4 },
              { -41377, 10, -4 },
              { -31377, 10, -4 },
              { 18623, 10, -4 },
              { 18623, 10, -4 },
              { -2603, 10, -3 },
              { -41377, 10, -4 },
              { -46723, 10, -4 },
              { 28623, 10, -4 },
              { 28623, 10, -4 },
              { -31168, 10, -4 },
              { 33623, 10, -4 },
              { -41585, 10, -4 },
              { -17203, 10, -4 },
              { -103, 10, -2 },
              { 4449, 10, -4 },
              { -2453, 10, -4 },
              { -2203, 10, -4 },
              { 47, 10, -2 },
              { -6007, 10, -4 },
              { -8277, 10, -4 },
              { -16746, 10, -4 },
              { -28277, 10, -4 },
              { 15523, 10, -4 },
              { 15523, 10, -4 },
              { -1983, 10, -3 },
              { -44477, 10, -4 },
              { -52923, 10, -4 },
              { 31723, 10, -4 },
              { -28048, 10, -4 },
              { -44706, 10, -4 },
              { 39823, 10, -4 },
              { 46723, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                8,
                8,
                9,
                9,
                10,
                10,
                12,
                13,
                14,
                15,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                12,
                17,
                10,
                13,
                14,
                15,
                12,
                16,
                18,
                17,
                19,
                20,
                21,
                23,
                22,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 365, 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 4
      },
      {
        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 2
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000B1F400001E00000800000C0CC19E043EC6F3081200A003346744008280203122
2008D8203EEC980926E2C2D1D384740964C011C9D80790C0B00E20000100000240004000020000
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-[3-[methyl(4-quinolyl)amino]propyl]benzene-1,2-diol"
      },
      {
        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 "4-[3-[methyl(4-quinolinyl)amino]propyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[3-[methyl(quinolin-4-yl)amino]propyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[3-[methyl(quinolin-4-yl)amino]propyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[3-[methyl(quinolin-4-yl)amino]propyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[3-[methyl(4-quinolyl)amino]propyl]pyrocatechol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H20N2O2/c1-21(12-4-5-14-8-9-18(22)19(23)13-14)
17-10-11-20-16-7-3-2-6-15(16)17/h2-3,6-11,13,22-23H,4-5,12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DZTYEICGTLKMNM-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 { 39, 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 "308.152477885"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H20N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "308.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN(CCCC1=CC(=C(C=C1)O)O)C2=CC=NC3=CC=CC=C32"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN(CCCC1=CC(=C(C=C1)O)O)C2=CC=NC3=CC=CC=C32"
      },
      {
        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 { 566, 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 "308.152477885"
      }
    },
    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
    }
  }
}