PC-Compounds ::= {
  {
    id {
      id cid 70443413
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        12,
        21,
        17,
        34,
        17,
        7,
        14,
        6,
        7,
        9,
        8,
        11,
        10,
        14,
        17,
        12,
        22,
        15,
        16,
        13,
        23,
        13,
        24,
        25,
        18,
        26,
        19,
        27,
        20,
        28,
        20,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2868, 10, -3 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 46381, 10, -4 },
              { 63981, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 31963, 10, -4 },
              { 7801, 10, -3 },
              { 7801, 10, -3 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 49951, 10, -4 },
              { 63981, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 72641, 10, -4 }
            },
            y {
              { -5841, 10, -4 },
              { 294, 10, -2 },
              { 294, 10, -2 },
              { -6, 10, -2 },
              { -6, 10, -2 },
              { 94, 10, -2 },
              { -56, 10, -2 },
              { 144, 10, -2 },
              { -5947, 10, -4 },
              { -156, 10, -2 },
              { 14747, 10, -4 },
              { -808, 10, -4 },
              { 9608, 10, -4 },
              { 94, 10, -2 },
              { -206, 10, -2 },
              { -206, 10, -2 },
              { 244, 10, -2 },
              { -306, 10, -2 },
              { -306, 10, -2 },
              { -356, 10, -2 },
              { -875, 10, -4 },
              { -12146, 10, -4 },
              { 20946, 10, -4 },
              { 12729, 10, -4 },
              { 125, 10, -2 },
              { -175, 10, -2 },
              { -175, 10, -2 },
              { -337, 10, -2 },
              { -337, 10, -2 },
              { -418, 10, -2 },
              { 4506, 10, -4 },
              { 2204, 10, -4 },
              { -6256, 10, -4 },
              { 356, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                5,
                6,
                6,
                8,
                9,
                10,
                10,
                11,
                12,
                15,
                16,
                18,
                19
              },
              aid2 {
                7,
                14,
                6,
                7,
                9,
                8,
                11,
                14,
                12,
                15,
                16,
                13,
                13,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 367, 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 "2021.10.14"
        },
        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 1
      },
      {
        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 3
      },
      {
        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 '00000371C07A30000000000000000000000000000000000000003C60
80000000000000B1F400001E00000800000C0CC19E063E8ED2081600A80334F74C008288203520
2008D8212E4CD80C26FAC4B59B8471A866C011C8F9C7B8D9F39EA0000100001000004000020000
200000000000000000'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-methoxy-1-phenyl-isoquinoline-4-carboxylic acid"
      },
      {
        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-methoxy-1-phenyl-4-isoquinolinecarboxylic acid"
      },
      {
        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-methoxy-1-phenylisoquinoline-4-carboxylic acid"
      },
      {
        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-methoxy-1-phenylisoquinoline-4-carboxylic acid"
      },
      {
        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-methoxy-1-phenyl-isoquinoline-4-carboxylic acid"
      },
      {
        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-methoxy-1-phenyl-isoquinoline-4-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H13NO3/c1-21-12-7-8-13-14(9-12)16(11-5-3-2-4-6
-11)18-10-15(13)17(19)20/h2-10H,1H3,(H,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QWLIHOPGGXFJEL-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 { 33, 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 "279.08954328"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H13NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "279.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC2=C(C=C1)C(=CN=C2C3=CC=CC=C3)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC2=C(C=C1)C(=CN=C2C3=CC=CC=C3)C(=O)O"
      },
      {
        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 { 594, 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 "279.08954328"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}