PC-Compounds ::= {
  {
    id {
      id cid 18545630
    },
    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,
        49
      },
      element {
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27
      },
      aid2 {
        27,
        49,
        8,
        9,
        12,
        10,
        11,
        36,
        12,
        16,
        17,
        20,
        19,
        20,
        41,
        20,
        24,
        10,
        28,
        29,
        11,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        14,
        37,
        15,
        38,
        16,
        17,
        39,
        18,
        24,
        40,
        22,
        23,
        22,
        25,
        27,
        42,
        26,
        43,
        44,
        26,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 111972, 10, -4 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 111972, 10, -4 },
              { 111972, 10, -4 },
              { 103312, 10, -4 },
              { 38015, 10, -4 },
              { 30044, 10, -4 },
              { 4481, 10, -3 },
              { 48796, 10, -4 },
              { 23249, 10, -4 },
              { 19264, 10, -4 },
              { 30044, 10, -4 },
              { 38015, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 7404, 10, -3 },
              { 85991, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 103312, 10, -4 },
              { 100021, 10, -4 },
              { 117341, 10, -4 },
              { 117341, 10, -4 },
              { 101191, 10, -4 },
              { 97206, 10, -4 },
              { 111972, 10, -4 }
            },
            y {
              { 444, 10, -2 },
              { -356, 10, -2 },
              { -456, 10, -2 },
              { -356, 10, -2 },
              { -56, 10, -2 },
              { 94, 10, -2 },
              { -56, 10, -2 },
              { -306, 10, -2 },
              { -456, 10, -2 },
              { -356, 10, -2 },
              { -506, 10, -2 },
              { -306, 10, -2 },
              { -206, 10, -2 },
              { -156, 10, -2 },
              { -206, 10, -2 },
              { -306, 10, -2 },
              { -156, 10, -2 },
              { -206, 10, -2 },
              { 144, 10, -2 },
              { -6, 10, -2 },
              { 294, 10, -2 },
              { 244, 10, -2 },
              { 94, 10, -2 },
              { -156, 10, -2 },
              { 244, 10, -2 },
              { 144, 10, -2 },
              { 394, 10, -2 },
              { -2585, 10, -3 },
              { -2585, 10, -3 },
              { -51426, 10, -4 },
              { -44523, 10, -4 },
              { -29774, 10, -4 },
              { -36677, 10, -4 },
              { -5535, 10, -3 },
              { -5535, 10, -3 },
              { -487, 10, -2 },
              { -175, 10, -2 },
              { -94, 10, -2 },
              { -337, 10, -2 },
              { -268, 10, -2 },
              { 125, 10, -2 },
              { 275, 10, -2 },
              { 32, 10, -2 },
              { -187, 10, -2 },
              { 275, 10, -2 },
              { 113, 10, -2 },
              { 45226, 10, -4 },
              { 38323, 10, -4 },
              { 506, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                7,
                7,
                12,
                13,
                14,
                15,
                17,
                18,
                19,
                19,
                21,
                21,
                23,
                25
              },
              aid2 {
                12,
                16,
                17,
                20,
                20,
                24,
                13,
                14,
                15,
                16,
                18,
                24,
                22,
                23,
                22,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 446, 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 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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07BA0000000000000000000000000000000000000003C58
B100000000000001F000001E00100800000C08E19E063DF097C81200A003366764008280293102
A009D8A0386C98887EE2C0D9D19474086CD003C8D827B0C0200E00000040000000000000008000
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 "[3-[[4-(6-piperazin-1-yl-3-pyridyl)pyrimidin-2-yl]amino]ph
enyl]methanol"
      },
      {
        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 "[3-[[4-[6-(1-piperazinyl)-3-pyridinyl]-2-pyrimidinyl]amino
]phenyl]methanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[3-[[4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-yl]amino]
phenyl]methanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[3-[[4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-yl]amino]
phenyl]methanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[3-[[4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-yl]amino]
phenyl]methanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[3-[[4-(6-piperazino-3-pyridyl)pyrimidin-2-yl]amino]phenyl
]methanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H22N6O/c27-14-15-2-1-3-17(12-15)24-20-22-7-6-1
8(25-20)16-4-5-19(23-13-16)26-10-8-21-9-11-26/h1-7,12-13,21,27H,8-11,14H2,(H,2
2,24,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VUXXLTKYNIQJNQ-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 { 16, 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 "362.18550935"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H22N6O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "362.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCN1)C2=NC=C(C=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)CO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCN1)C2=NC=C(C=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)CO"
      },
      {
        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 { 862, 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 "362.18550935"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}