PC-Compounds ::= {
  {
    id {
      id cid 56695878
    },
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
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        2,
        3,
        4,
        4,
        5,
        5,
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        6,
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        27,
        28,
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        36
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        13,
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        14,
        40,
        41,
        15,
        42,
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        15,
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        45,
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        20,
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        22,
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        54,
        55,
        23,
        25,
        26,
        27,
        29,
        28,
        56,
        30,
        57,
        31,
        58,
        30,
        32,
        59,
        33,
        34,
        33,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
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        single,
        single,
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        single,
        double,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
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          2,
          3,
          4,
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          50,
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          57,
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          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 86301, 10, -4 },
              { 89962, 10, -4 },
              { 76301, 10, -4 },
              { 2868, 10, -3 },
              { 2868, 10, -3 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 5532, 10, -3 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 75932, 10, -4 },
              { 85976, 10, -4 },
              { 93947, 10, -4 },
              { 79181, 10, -4 },
              { 75195, 10, -4 },
              { 100742, 10, -4 },
              { 104728, 10, -4 },
              { 93947, 10, -4 },
              { 85976, 10, -4 },
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              { 100742, 10, -4 },
              { 78747, 10, -4 },
              { 74762, 10, -4 },
              { 532, 10, -2 },
              { 49215, 10, -4 },
              { 74762, 10, -4 },
              { 78747, 10, -4 },
              { 49215, 10, -4 },
              { 532, 10, -2 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 7801, 10, -3 },
              { 49951, 10, -4 },
              { 49951, 10, -4 },
              { 63981, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 34918, 10, -4 },
              { 28742, 10, -4 },
              { 22518, 10, -4 }
            },
            y {
              { -3451, 10, -3 },
              { -4817, 10, -3 },
              { -5183, 10, -3 },
              { 16589, 10, -4 },
              { 37072, 10, -4 },
              { 683, 10, -3 },
              { -1317, 10, -3 },
              { 2183, 10, -3 },
              { 3683, 10, -3 },
              { 3683, 10, -3 },
              { 3183, 10, -3 },
              { 4683, 10, -3 },
              { 3683, 10, -3 },
              { 5183, 10, -3 },
              { 4683, 10, -3 },
              { 3183, 10, -3 },
              { 183, 10, -3 },
              { 183, 10, -3 },
              { 1683, 10, -3 },
              { -817, 10, -3 },
              { -817, 10, -3 },
              { 2183, 10, -3 },
              { 3183, 10, -3 },
              { -2317, 10, -3 },
              { 16484, 10, -4 },
              { 37177, 10, -4 },
              { -2817, 10, -3 },
              { 21622, 10, -4 },
              { -2817, 10, -3 },
              { 32038, 10, -4 },
              { -3817, 10, -3 },
              { -3817, 10, -3 },
              { -4317, 10, -3 },
              { -4317, 10, -3 },
              { 21555, 10, -4 },
              { 47072, 10, -4 },
              { 3993, 10, -3 },
              { 27081, 10, -4 },
              { 27081, 10, -4 },
              { 52656, 10, -4 },
              { 45754, 10, -4 },
              { 31004, 10, -4 },
              { 37907, 10, -4 },
              { 5658, 10, -3 },
              { 5658, 10, -3 },
              { 45754, 10, -4 },
              { 52656, 10, -4 },
              { 754, 10, -4 },
              { 7656, 10, -4 },
              { 7656, 10, -4 },
              { 754, 10, -4 },
              { -13996, 10, -4 },
              { -7093, 10, -4 },
              { -7093, 10, -4 },
              { -13996, 10, -4 },
              { 10284, 10, -4 },
              { 43376, 10, -4 },
              { -2507, 10, -3 },
              { -2507, 10, -3 },
              { -4127, 10, -3 },
              { -4937, 10, -3 },
              { 26936, 10, -4 },
              { 24634, 10, -4 },
              { 16174, 10, -4 },
              { 47048, 10, -4 },
              { 53271, 10, -4 },
              { 47096, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                19,
                22,
                22,
                23,
                24,
                24,
                25,
                26,
                27,
                28,
                29,
                31,
                32
              },
              aid2 {
                16,
                19,
                16,
                23,
                22,
                23,
                25,
                26,
                27,
                29,
                28,
                30,
                31,
                30,
                32,
                33,
                33
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 699, 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 9
      },
      {
        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 0
      },
      {
        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 '00000371E07BB1800000000000000000000000000000000000003C78
C1020000000000B1F400001F00000000000D0CC19F1633F6F7081400A003266264008288292122
A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E20400142000240004080028400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-cyclohexyl-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)phenyl
]piperazin-1-yl]quinazoline"
      },
      {
        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 "2-cyclohexyl-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)phenyl
]-1-piperazinyl]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-cyclohexyl-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)phenyl
]piperazin-1-yl]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-cyclohexyl-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)phenyl
]piperazin-1-yl]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-cyclohexyl-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)phenyl
]piperazin-1-yl]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-cyclohexyl-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)phenyl
]piperazino]quinazoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C27H31F3N4O2/c1-35-23-16-21-22(17-24(23)36-2)31-2
5(18-7-4-3-5-8-18)32-26(21)34-13-11-33(12-14-34)20-10-6-9-19(15-20)27(28,29)30
/h6,9-10,15-18H,3-5,7-8,11-14H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WIQAGTGAKMSOPH-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 { 66, 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 "500.23991073"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C27H31F3N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "500.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCCC3)N4CCN(CC4)C5=CC=CC(=C5
)C(F)(F)F)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCCC3)N4CCN(CC4)C5=CC=CC(=C5
)C(F)(F)F)OC"
      },
      {
        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 { 507, 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 "500.23991073"
      }
    },
    count {
      heavy-atom 36,
      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
    }
  }
}