PC-Compounds ::= {
  {
    id {
      id cid 66835880
    },
    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,
        46,
        47,
        48
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        8,
        14,
        12,
        27,
        15,
        28,
        7,
        22,
        21,
        41,
        42,
        7,
        8,
        10,
        13,
        18,
        11,
        16,
        17,
        12,
        29,
        21,
        23,
        15,
        15,
        30,
        19,
        20,
        19,
        31,
        20,
        32,
        22,
        33,
        34,
        35,
        24,
        36,
        25,
        37,
        26,
        38,
        26,
        39,
        40,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 54804, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 5492, 10, -3 },
              { 98045, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 5492, 10, -3 },
              { 8061, 10, -3 },
              { 3732, 10, -3 },
              { 89212, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 63406, 10, -4 },
              { 2866, 10, -3 },
              { 71893, 10, -4 },
              { 80726, 10, -4 },
              { 63981, 10, -4 },
              { 63291, 10, -4 },
              { 72124, 10, -4 },
              { 9793, 10, -3 },
              { 63981, 10, -4 },
              { 89096, 10, -4 },
              { 106531, 10, -4 },
              { 97698, 10, -4 },
              { 106416, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 71821, 10, -4 },
              { 86131, 10, -4 },
              { 69338, 10, -4 },
              { 57886, 10, -4 },
              { 72196, 10, -4 },
              { 69338, 10, -4 },
              { 83692, 10, -4 },
              { 111936, 10, -4 },
              { 97626, 10, -4 },
              { 111749, 10, -4 },
              { 10345, 10, -3 },
              { 92712, 10, -4 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 }
            },
            y {
              { 2424, 10, -4 },
              { -7922, 10, -4 },
              { -27922, 10, -4 },
              { -28269, 10, -4 },
              { 7924, 10, -4 },
              { -12922, 10, -4 },
              { -22922, 10, -4 },
              { -7576, 10, -4 },
              { 17723, 10, -4 },
              { -7922, 10, -4 },
              { 22823, 10, -4 },
              { -12922, 10, -4 },
              { -27922, 10, -4 },
              { 7524, 10, -4 },
              { -22922, 10, -4 },
              { 22623, 10, -4 },
              { 7724, 10, -4 },
              { -12714, 10, -4 },
              { 17523, 10, -4 },
              { 2624, 10, -4 },
              { 17924, 10, -4 },
              { -2313, 10, -3 },
              { 32822, 10, -4 },
              { 23023, 10, -4 },
              { 37922, 10, -4 },
              { 33023, 10, -4 },
              { 2078, 10, -4 },
              { -37922, 10, -4 },
              { -1722, 10, -4 },
              { -34122, 10, -4 },
              { 28822, 10, -4 },
              { 4686, 10, -4 },
              { -9593, 10, -4 },
              { 20561, 10, -4 },
              { -3576, 10, -4 },
              { -26251, 10, -4 },
              { 3586, 10, -3 },
              { 19986, 10, -4 },
              { 44122, 10, -4 },
              { 36184, 10, -4 },
              { 4886, 10, -4 },
              { 4762, 10, -4 },
              { 2078, 10, -4 },
              { 8278, 10, -4 },
              { 2078, 10, -4 },
              { -37922, 10, -4 },
              { -44122, 10, -4 },
              { -37922, 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,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                6,
                7,
                8,
                9,
                9,
                10,
                11,
                11,
                12,
                13,
                14,
                14,
                16,
                17,
                18,
                21,
                23,
                24,
                25
              },
              aid2 {
                7,
                22,
                7,
                8,
                10,
                13,
                18,
                16,
                17,
                12,
                21,
                23,
                15,
                15,
                19,
                20,
                19,
                20,
                22,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 483, 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 5
      },
      {
        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 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 '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000B1F400001E00100000000C0CC19E063EC6F2481400A003346744008288203122
2008D8203EEC980D26E2C4B19B86382AE6D019CAE807F0F0FF0EA0400102000240004080020400
048000000000000000'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 "2-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]aniline"
      },
      {
        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 "2-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]aniline"
      },
      {
        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 "2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]aniline"
      },
      {
        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 "2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]aniline"
      },
      {
        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 "2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]aniline"
      },
      {
        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 "[2-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]phenyl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H20N2O3/c1-26-22-13-18-20(14-23(22)27-2)25-12-
11-21(18)28-16-9-7-15(8-10-16)17-5-3-4-6-19(17)24/h3-14H,24H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CRTJDBGNFUIAJC-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 { 46, 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 "372.14739250"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H20N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "372.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)C4=CC=CC=C4N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)C4=CC=CC=C4N"
      },
      {
        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 { 666, 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 "372.14739250"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}