PC-Compounds ::= {
  {
    id {
      id cid 51179117
    },
    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 {
        o,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        16,
        7,
        8,
        11,
        9,
        10,
        12,
        13,
        16,
        19,
        13,
        17,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        36,
        37,
        14,
        15,
        20,
        38,
        21,
        39,
        18,
        18,
        22,
        24,
        27,
        40,
        41,
        23,
        42,
        23,
        43,
        25,
        44,
        46,
        26,
        45,
        26,
        47,
        48
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 74762, 10, -4 },
              { 78747, 10, -4 },
              { 49215, 10, -4 },
              { 532, 10, -2 },
              { 78747, 10, -4 },
              { 74762, 10, -4 },
              { 532, 10, -2 },
              { 49215, 10, -4 },
              { 66101, 10, -4 },
              { 70087, 10, -4 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 70087, 10, -4 },
              { 66101, 10, -4 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 63981, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 }
            },
            y {
              { -4, 10, 0 },
              { 0, 10, 0 },
              { 2, 10, 0 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { -5, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { -1, 10, 0 },
              { 3, 10, 0 },
              { -15, 10, -1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { -3, 10, 0 },
              { -15, 10, -1 },
              { -25, 10, -1 },
              { -3, 10, 0 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { -9653, 10, -4 },
              { 5, 10, 0 },
              { -30347, 10, -4 },
              { -14792, 10, -4 },
              { -25208, 10, -4 },
              { -4, 10, 0 },
              { -826, 10, -4 },
              { 6077, 10, -4 },
              { 6077, 10, -4 },
              { -826, 10, -4 },
              { 13923, 10, -4 },
              { 20826, 10, -4 },
              { 20826, 10, -4 },
              { 13923, 10, -4 },
              { -15826, 10, -4 },
              { -8923, 10, -4 },
              { 319, 10, -2 },
              { 319, 10, -2 },
              { -31077, 10, -4 },
              { -24174, 10, -4 },
              { 481, 10, -2 },
              { 481, 10, -2 },
              { -3454, 10, -4 },
              { -36546, 10, -4 },
              { 562, 10, -2 },
              { -11671, 10, -4 },
              { -28329, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                12,
                12,
                14,
                15,
                16,
                17,
                17,
                18,
                20,
                21,
                22,
                24,
                25
              },
              aid2 {
                13,
                16,
                13,
                17,
                14,
                15,
                20,
                21,
                18,
                18,
                22,
                24,
                23,
                23,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 609, 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 5
      },
      {
        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 4
      },
      {
        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 '00000371E07BA0000000000000000000000000000000000000003C60
81000000000000814000001E00000000000C08C1980431C083000000B806277274008200012502
000988011864C808603AC0DD91942188608600C8C9C71888008E00000000000200000000000000
040000000000000000'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-[4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-3-yl
]acetonitrile"
      },
      {
        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-[4-oxo-2-[(4-phenyl-1-piperazinyl)methyl]-3-quinazolinyl
]acetonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-3-yl
]acetonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-3-yl
]acetonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[4-oxidanylidene-2-[(4-phenylpiperazin-1-yl)methyl]quina
zolin-3-yl]ethanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[4-keto-2-[(4-phenylpiperazino)methyl]quinazolin-3-yl]ac
etonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H21N5O/c22-10-11-26-20(23-19-9-5-4-8-18(19)21(
26)27)16-24-12-14-25(15-13-24)17-6-2-1-3-7-17/h1-9H,11-16H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DNVRGVADNDIZEP-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 { 23, 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 "359.17461031"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H21N5O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCN1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCN1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=C4"
      },
      {
        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 { 629, 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 "359.17461031"
      }
    },
    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
    }
  }
}