PC-Compounds ::= {
  {
    id {
      id cid 68509856
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        23,
        48,
        4,
        5,
        9,
        12,
        34,
        14,
        15,
        21,
        18,
        21,
        39,
        21,
        22,
        10,
        13,
        11,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        14,
        15,
        16,
        17,
        19,
        20,
        22,
        35,
        23,
        24,
        36,
        25,
        37,
        26,
        38,
        40,
        41,
        42,
        43,
        44,
        45,
        27,
        46,
        27,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 7,
        top 23,
        bottom 24,
        below 36,
        parity any,
        type tetrahedral
      }
    },
    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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 92619, 10, -4 },
              { 39174, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 46783, 10, -4 },
              { 43211, 10, -4 },
              { 39639, 10, -4 },
              { 56103, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 62619, 10, -4 },
              { 59674, 10, -4 },
              { 42746, 10, -4 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 46318, 10, -4 },
              { 62781, 10, -4 },
              { 36067, 10, -4 },
              { 52531, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 2866, 10, -3 },
              { 63815, 10, -4 },
              { 46886, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 33572, 10, -4 },
              { 68848, 10, -4 },
              { 30598, 10, -4 },
              { 32242, 10, -4 },
              { 53809, 10, -4 },
              { 58598, 10, -4 },
              { 51252, 10, -4 },
              { 80719, 10, -4 },
              { 80719, 10, -4 },
              { 35033, 10, -4 }
            },
            y {
              { -28406, 10, -4 },
              { 39991, 10, -4 },
              { -33406, 10, -4 },
              { -38406, 10, -4 },
              { -36453, 10, -4 },
              { -341, 10, -3 },
              { 13538, 10, -4 },
              { 8157, 10, -4 },
              { -23406, 10, -4 },
              { -18406, 10, -4 },
              { -23406, 10, -4 },
              { -33406, 10, -4 },
              { -20359, 10, -4 },
              { -28406, 10, -4 },
              { -10853, 10, -4 },
              { -28406, 10, -4 },
              { -8791, 10, -4 },
              { 23043, 10, -4 },
              { -19746, 10, -4 },
              { -37066, 10, -4 },
              { 6095, 10, -4 },
              { 714, 10, -4 },
              { 30486, 10, -4 },
              { 25105, 10, -4 },
              { -19746, 10, -4 },
              { -37066, 10, -4 },
              { -28406, 10, -4 },
              { -13656, 10, -4 },
              { -13656, 10, -4 },
              { -1758, 10, -3 },
              { -24482, 10, -4 },
              { -32329, 10, -4 },
              { -39232, 10, -4 },
              { -44606, 10, -4 },
              { -13406, 10, -4 },
              { 18428, 10, -4 },
              { -14376, 10, -4 },
              { -42436, 10, -4 },
              { 12259, 10, -4 },
              { 1993, 10, -4 },
              { 33406, 10, -4 },
              { 25607, 10, -4 },
              { 19038, 10, -4 },
              { 26384, 10, -4 },
              { 31172, 10, -4 },
              { -14376, 10, -4 },
              { -42436, 10, -4 },
              { 44606, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                6,
                6,
                8,
                8,
                9,
                13,
                15,
                16,
                16,
                17,
                18,
                19,
                20,
                25,
                26
              },
              aid2 {
                5,
                9,
                14,
                15,
                21,
                21,
                22,
                13,
                14,
                17,
                19,
                20,
                22,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 477, 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 7
      },
      {
        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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07BA1000000000000000000000000000001600000003C58
8000000000005801F000001F00180800000C28E19E0E3F9096EA1200A203346764009284293102
A019F8A03864988A38A2C0D9D184E40868980258C8271080C00E00000000000000000000000000
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 "2-[[4-[2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-b
]pyridazin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
      },
      {
        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 "2-[[4-[2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-b
]pyridazin-3-yl]-2-pyrimidinyl]amino]-1-propanol"
      },
      {
        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 "2-[[4-[2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-b
]pyridazin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
      },
      {
        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 "2-[[4-[2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-b
]pyridazin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
      },
      {
        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 "2-[[4-[2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-b
]pyridazin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
      },
      {
        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 "2-[[4-[2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-b
]pyridazin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H21FN6O/c1-12(11-27)23-19-21-10-8-15(24-19)17-
16-3-2-9-22-26(16)25-18(17)13-4-6-14(20)7-5-13/h4-8,10,12,22,27H,2-3,9,11H2,1H
3,(H,21,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WMFMIMCXCUWMES-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 { 28, 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 "368.17608748"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H21FN6O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "368.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CO)NC1=NC=CC(=N1)C2=C3CCCNN3N=C2C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CO)NC1=NC=CC(=N1)C2=C3CCCNN3N=C2C4=CC=C(C=C4)F"
      },
      {
        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 { 879, 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 "368.17608748"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}