PC-Compounds ::= {
  {
    id {
      id cid 63353565
    },
    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
      },
      element {
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17
      },
      aid2 {
        7,
        9,
        9,
        10,
        10,
        26,
        27,
        5,
        6,
        7,
        18,
        6,
        19,
        20,
        21,
        22,
        8,
        10,
        23,
        11,
        12,
        13,
        14,
        24,
        15,
        25,
        16,
        17,
        16,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 3866, 10, -3 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 64641, 10, -4 },
              { 64641, 10, -4 },
              { 73301, 10, -4 },
              { 73301, 10, -4 },
              { 81962, 10, -4 },
              { 81962, 10, -4 },
              { 73301, 10, -4 },
              { 28395, 10, -4 },
              { 18923, 10, -4 },
              { 14174, 10, -4 },
              { 2025, 10, -3 },
              { 2975, 10, -3 },
              { 33291, 10, -4 },
              { 59272, 10, -4 },
              { 73301, 10, -4 },
              { 41951, 10, -4 },
              { 5269, 10, -3 },
              { 87331, 10, -4 },
              { 87331, 10, -4 },
              { 67101, 10, -4 },
              { 73301, 10, -4 },
              { 79501, 10, -4 }
            },
            y {
              { -405, 10, -3 },
              { 1095, 10, -3 },
              { 2595, 10, -3 },
              { -405, 10, -3 },
              { -405, 10, -3 },
              { -1271, 10, -3 },
              { 95, 10, -3 },
              { 1095, 10, -3 },
              { 95, 10, -3 },
              { 1595, 10, -3 },
              { -405, 10, -3 },
              { -1405, 10, -3 },
              { 95, 10, -3 },
              { -1905, 10, -3 },
              { -405, 10, -3 },
              { -1405, 10, -3 },
              { -2905, 10, -3 },
              { 1939, 10, -4 },
              { 2056, 10, -4 },
              { -6171, 10, -4 },
              { -16696, 10, -4 },
              { -16696, 10, -4 },
              { 1405, 10, -3 },
              { -1715, 10, -3 },
              { 715, 10, -3 },
              { 2905, 10, -3 },
              { 2905, 10, -3 },
              { -95, 10, -3 },
              { -1715, 10, -3 },
              { -2905, 10, -3 },
              { -3525, 10, -3 },
              { -2905, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                7,
                8,
                11,
                11,
                12,
                13,
                14,
                15
              },
              aid2 {
                7,
                9,
                9,
                10,
                8,
                10,
                12,
                13,
                14,
                15,
                16,
                16
              }
            }
          }
        }
      }
    },
    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 3
      },
      {
        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 2
      },
      {
        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 '00000371C07300000000000000000000000018000000000000003C40
0000000000000001C000001C00100000000D08811F0033B096481000A003266264008280292102
A00998203064988828A2C0D9D1842408689002C8C8271080400E00000200000000000000040000
000000000000000000'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 "6-cyclopropyl-2-(m-tolyl)pyrimidin-4-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 "6-cyclopropyl-2-(3-methylphenyl)-4-pyrimidinamine"
      },
      {
        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 "6-cyclopropyl-2-(3-methylphenyl)pyrimidin-4-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 "6-cyclopropyl-2-(3-methylphenyl)pyrimidin-4-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 "6-cyclopropyl-2-(3-methylphenyl)pyrimidin-4-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 "[6-cyclopropyl-2-(m-tolyl)pyrimidin-4-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/C14H15N3/c1-9-3-2-4-11(7-9)14-16-12(10-5-6-10)8-1
3(15)17-14/h2-4,7-8,10H,5-6H2,1H3,(H2,15,16,17)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XMKIRXCOSGXUOY-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 { 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 "225.126597491"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H15N3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "225.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)C2=NC(=CC(=N2)N)C3CC3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)C2=NC(=CC(=N2)N)C3CC3"
      },
      {
        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 { 518, 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 "225.126597491"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}