PC-Compounds ::= {
  {
    id {
      id cid 13891338
    },
    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,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        23,
        23
      },
      aid2 {
        13,
        14,
        22,
        23,
        22,
        9,
        10,
        15,
        19,
        16,
        30,
        31,
        9,
        11,
        14,
        13,
        12,
        15,
        12,
        24,
        25,
        16,
        17,
        18,
        17,
        26,
        20,
        27,
        21,
        22,
        21,
        28,
        29,
        32,
        33,
        34
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 112632, 10, -4 },
              { 10403, 10, -3 },
              { 6029, 10, -3 },
              { 86671, 10, -4 },
              { 25369, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 6935, 10, -3 },
              { 6029, 10, -3 },
              { 6935, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 77991, 10, -4 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 77953, 10, -4 },
              { 95312, 10, -4 },
              { 86594, 10, -4 },
              { 95273, 10, -4 },
              { 103991, 10, -4 },
              { 121311, 10, -4 },
              { 60218, 10, -4 },
              { 74708, 10, -4 },
              { 2866, 10, -3 },
              { 72571, 10, -4 },
              { 8657, 10, -3 },
              { 10063, 10, -3 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 124391, 10, -4 },
              { 126693, 10, -4 },
              { 118232, 10, -4 }
            },
            y {
              { -17363, 10, -4 },
              { 22637, 10, -4 },
              { -7738, 10, -4 },
              { 7296, 10, -4 },
              { -7709, 10, -4 },
              { -2638, 10, -4 },
              { -7363, 10, -4 },
              { 7637, 10, -4 },
              { -2363, 10, -4 },
              { -2571, 10, -4 },
              { 12984, 10, -4 },
              { 7846, 10, -4 },
              { -7363, 10, -4 },
              { 12637, 10, -4 },
              { -7604, 10, -4 },
              { -2363, 10, -4 },
              { 7637, 10, -4 },
              { -17604, 10, -4 },
              { -7671, 10, -4 },
              { -22637, 10, -4 },
              { -17671, 10, -4 },
              { -2704, 10, -4 },
              { -2771, 10, -4 },
              { 19184, 10, -4 },
              { 10966, 10, -4 },
              { 10737, 10, -4 },
              { -20683, 10, -4 },
              { -28837, 10, -4 },
              { -20792, 10, -4 },
              { -4263, 10, -4 },
              { -13563, 10, -4 },
              { -8152, 10, -4 },
              { 308, 10, -4 },
              { 261, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                8,
                10,
                11,
                15,
                18,
                19,
                20
              },
              aid2 {
                9,
                10,
                15,
                19,
                9,
                11,
                12,
                12,
                18,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 56, 10, 1 }
      },
      {
        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 7
      },
      {
        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 1
      },
      {
        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 3
      },
      {
        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 '00000371C07B38000000000000000000000000000000000000002C58
8000000000000081E000001E00100000000C0C819E02328892481400A803A4F24C048280202702
20089821B06CD80A66FAC0F5B995318864C001D8E9C799C9E09E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 6-(7-amino-5,8-dioxo-2-quinolyl)pyridine-2-carboxylate"
      },
      {
        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-amino-5,8-dioxo-2-quinolinyl)-2-pyridinecarboxylic
 acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 6-(7-amino-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 6-(7-amino-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 6-[7-azanyl-5,8-bis(oxidanylidene)quinolin-2-yl]pyridine-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-(7-amino-5,8-diketo-2-quinolyl)picolinic acid methyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C16H11N3O4/c1-23-16(22)12-4-2-3-10(18-12)11-6-5-8
-13(20)7-9(17)15(21)14(8)19-11/h2-7H,17H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MTOOBTZRKRGALM-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 { 11, 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 "309.07495584"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H11N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "309.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N"
      },
      {
        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 { 112, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "309.07495584"
      }
    },
    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
    }
  }
}