PC-Compounds ::= {
  {
    id {
      id cid 647601
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        14,
        15,
        15,
        15,
        16,
        16
      },
      aid2 {
        8,
        16,
        10,
        16,
        7,
        13,
        15,
        13,
        14,
        13,
        26,
        27,
        7,
        9,
        11,
        14,
        9,
        10,
        17,
        12,
        12,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 84859, 10, -4 },
              { 84859, 10, -4 },
              { 40281, 10, -4 },
              { 3859, 10, -3 },
              { 23644, 10, -4 },
              { 58076, 10, -4 },
              { 49416, 10, -4 },
              { 75397, 10, -4 },
              { 66737, 10, -4 },
              { 75397, 10, -4 },
              { 58076, 10, -4 },
              { 66737, 10, -4 },
              { 3359, 10, -3 },
              { 48371, 10, -4 },
              { 38202, 10, -4 },
              { 90695, 10, -4 },
              { 66737, 10, -4 },
              { 52707, 10, -4 },
              { 66737, 10, -4 },
              { 52979, 10, -4 },
              { 32137, 10, -4 },
              { 36913, 10, -4 },
              { 44266, 10, -4 },
              { 95304, 10, -4 },
              { 95304, 10, -4 },
              { 2, 10, 0 },
              { 21122, 10, -4 }
            },
            y {
              { 2035, 10, -4 },
              { -1406, 10, -3 },
              { -8, 10, -3 },
              { 16012, 10, -4 },
              { 6307, 10, -4 },
              { -1012, 10, -4 },
              { 3988, 10, -4 },
              { -1012, 10, -4 },
              { 3988, 10, -4 },
              { -11012, 10, -4 },
              { -11012, 10, -4 },
              { -16012, 10, -4 },
              { 7352, 10, -4 },
              { 13933, 10, -4 },
              { -9861, 10, -4 },
              { -6012, 10, -4 },
              { 10188, 10, -4 },
              { -14112, 10, -4 },
              { -22212, 10, -4 },
              { 18082, 10, -4 },
              { -8572, 10, -4 },
              { -15926, 10, -4 },
              { -1115, 10, -3 },
              { -10159, 10, -4 },
              { -1865, 10, -4 },
              { 11322, 10, -4 },
              { 643, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                6,
                6,
                7,
                8,
                8,
                10,
                11
              },
              aid2 {
                7,
                13,
                13,
                14,
                9,
                11,
                14,
                9,
                10,
                12,
                12
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 264, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 1
      },
      {
        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 '00000371C07330000000000000000000000000000001624000003000
0000000000004801C000001E00100000000C0CC19E073F9E974C1400A0033467640082882D3132
A009D8203EFC989D6EA2C4B91BB4302A6CC0134EE827B0D0B30E20000100000040004000020000
008000000000000000'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 "5-(1,3-benzodioxol-5-yl)-1-methyl-imidazol-2-amine"
      },
      {
        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 "5-(1,3-benzodioxol-5-yl)-1-methyl-2-imidazolamine"
      },
      {
        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 "5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-amine"
      },
      {
        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 "5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-amine"
      },
      {
        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 "5-(1,3-benzodioxol-5-yl)-1-methyl-imidazol-2-amine"
      },
      {
        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 "[5-(1,3-benzodioxol-5-yl)-1-methyl-imidazol-2-yl]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/C11H11N3O2/c1-14-8(5-13-11(14)12)7-2-3-9-10(4-7)1
6-6-15-9/h2-5H,6H2,1H3,(H2,12,13)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IFFMVHLRENHEPF-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 { 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 "217.085126602"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H11N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "217.22"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1C(=CN=C1N)C2=CC3=C(C=C2)OCO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1C(=CN=C1N)C2=CC3=C(C=C2)OCO3"
      },
      {
        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 { 623, 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 "217.085126602"
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}