PC-Compounds ::= {
  {
    id {
      id cid 69539409
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        20,
        20,
        20
      },
      aid2 {
        18,
        20,
        19,
        36,
        19,
        8,
        15,
        10,
        18,
        7,
        8,
        11,
        10,
        12,
        9,
        14,
        21,
        22,
        16,
        13,
        23,
        17,
        24,
        15,
        19,
        25,
        26,
        27,
        28,
        30,
        31,
        32,
        18,
        29,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 31951, 10, -4 },
              { 31951, 10, -4 },
              { 68862, 10, -4 },
              { 77331, 10, -4 },
              { 75062, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 60201, 10, -4 },
              { 68671, 10, -4 },
              { 66401, 10, -4 },
              { 4042, 10, -3 },
              { 31951, 10, -4 },
              { 3422, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { 3405, 10, -3 },
              { -3595, 10, -3 },
              { -2095, 10, -3 },
              { -2095, 10, -3 },
              { 1905, 10, -3 },
              { -595, 10, -3 },
              { 405, 10, -3 },
              { -1095, 10, -3 },
              { -595, 10, -3 },
              { 905, 10, -3 },
              { -1095, 10, -3 },
              { 905, 10, -3 },
              { -2095, 10, -3 },
              { -1095, 10, -3 },
              { -2595, 10, -3 },
              { 405, 10, -3 },
              { 1905, 10, -3 },
              { 2405, 10, -3 },
              { -2595, 10, -3 },
              { 3905, 10, -3 },
              { -1201, 10, -4 },
              { -1201, 10, -4 },
              { -785, 10, -3 },
              { 595, 10, -3 },
              { -16319, 10, -4 },
              { -1405, 10, -3 },
              { -5581, 10, -4 },
              { -3215, 10, -3 },
              { 2215, 10, -3 },
              { -1319, 10, -4 },
              { 95, 10, -3 },
              { 9419, 10, -4 },
              { 44419, 10, -4 },
              { 4215, 10, -3 },
              { 33681, 10, -4 },
              { -3905, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                11,
                12,
                13,
                17
              },
              aid2 {
                8,
                15,
                10,
                18,
                8,
                11,
                10,
                12,
                13,
                17,
                15,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 337, 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 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 4
      },
      {
        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 '00000371E07330000000000000000000000000000000000000002C58
0000000000000001E000001E00000800000C08C19E063E8C92081600A80334F74C008288203522
2008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D9F39E80000000000000000000000000
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 "6-ethyl-5-(6-methoxy-2-methyl-3-pyridyl)pyridine-3-carboxy
lic acid"
      },
      {
        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-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-3-pyridinecarbo
xylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-ethyl-5-(6-methoxy-2-methylpyridin-3-yl)pyridine-3-carbo
xylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-ethyl-5-(6-methoxy-2-methylpyridin-3-yl)pyridine-3-carbo
xylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-ethyl-5-(6-methoxy-2-methyl-pyridin-3-yl)pyridine-3-carb
oxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-ethyl-5-(6-methoxy-2-methyl-3-pyridyl)nicotinic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C15H16N2O3/c1-4-13-12(7-10(8-16-13)15(18)19)11-5-
6-14(20-3)17-9(11)2/h5-8H,4H2,1-3H3,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ARZVYXKHGMVJNT-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 { 25, 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 "272.11609238"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H16N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "272.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=C(C=C(C=N1)C(=O)O)C2=C(N=C(C=C2)OC)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=C(C=C(C=N1)C(=O)O)C2=C(N=C(C=C2)OC)C"
      },
      {
        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 { 723, 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 "272.11609238"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}