PC-Compounds ::= {
  {
    id {
      id cid 205958
    },
    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,
        o,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        44,
        14,
        18,
        7,
        9,
        31,
        8,
        10,
        32,
        6,
        12,
        17,
        13,
        8,
        24,
        25,
        26,
        27,
        11,
        28,
        29,
        12,
        13,
        14,
        30,
        15,
        16,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        19,
        20,
        21,
        45,
        22,
        46,
        23,
        47,
        23,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 14,
        below 30,
        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,
          49
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 58301, 10, -4 },
              { 68301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 55211, 10, -4 },
              { 71391, 10, -4 },
              { 3732, 10, -3 },
              { 457, 10, -2 },
              { 80902, 10, -4 },
              { 52423, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 3732, 10, -3 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 43785, 10, -4 },
              { 39804, 10, -4 },
              { 47616, 10, -4 },
              { 78986, 10, -4 },
              { 86799, 10, -4 },
              { 82818, 10, -4 },
              { 57439, 10, -4 },
              { 48779, 10, -4 },
              { 47408, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { -6739, 10, -4 },
              { -26739, 10, -4 },
              { 3261, 10, -4 },
              { 23261, 10, -4 },
              { 48649, 10, -4 },
              { 48649, 10, -4 },
              { 8261, 10, -4 },
              { 18261, 10, -4 },
              { -6739, 10, -4 },
              { 33261, 10, -4 },
              { -11739, 10, -4 },
              { 39139, 10, -4 },
              { 39139, 10, -4 },
              { -21739, 10, -4 },
              { 36048, 10, -4 },
              { 36048, 10, -4 },
              { 56739, 10, -4 },
              { -36739, 10, -4 },
              { -41739, 10, -4 },
              { -41739, 10, -4 },
              { -51739, 10, -4 },
              { -51739, 10, -4 },
              { -56739, 10, -4 },
              { 2435, 10, -4 },
              { 9337, 10, -4 },
              { 24087, 10, -4 },
              { 17184, 10, -4 },
              { -12565, 10, -4 },
              { -5663, 10, -4 },
              { -5539, 10, -4 },
              { 6361, 10, -4 },
              { 20161, 10, -4 },
              { -27565, 10, -4 },
              { -20663, 10, -4 },
              { 41945, 10, -4 },
              { 34132, 10, -4 },
              { 30152, 10, -4 },
              { 30152, 10, -4 },
              { 34132, 10, -4 },
              { 41945, 10, -4 },
              { 60384, 10, -4 },
              { 61755, 10, -4 },
              { 53095, 10, -4 },
              { -539, 10, -4 },
              { -38639, 10, -4 },
              { -38639, 10, -4 },
              { -54839, 10, -4 },
              { -54839, 10, -4 },
              { -62939, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                10,
                10,
                11,
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                6,
                12,
                13,
                12,
                13,
                1,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 326, 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 "2021.10.14"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 9
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07BB0000000000000000000000000000001600000003000
0000000000000001C000001E0018080000081CE1960632C692C80600A20124624400920C0021B0
0018D8A03E5C980F7622C4F1DA96BC28E6D811DBE8078040000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylam
ino]propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-phenoxy-3-[2-[(1,3,5-trimethyl-4-pyrazolyl)amino]ethylam
ino]-2-propanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylam
ino]propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylam
ino]propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylam
ino]propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylam
ino]propan-2-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11
-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CRKZWPJRHFAGCJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 16, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.20557608"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H26N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=NN1C)C)NCCNCC(COC2=CC=CC=C2)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=NN1C)C)NCCNCC(COC2=CC=CC=C2)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 713, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.20557608"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}