PC-Compounds ::= {
  {
    id {
      id cid 3234633
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        21,
        24,
        6,
        7,
        10,
        8,
        9,
        33,
        10,
        13,
        12,
        13,
        8,
        25,
        26,
        9,
        27,
        28,
        29,
        30,
        31,
        32,
        11,
        12,
        14,
        15,
        16,
        17,
        34,
        18,
        35,
        19,
        20,
        18,
        36,
        37,
        21,
        38,
        22,
        39,
        23,
        23,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 89962, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 98622, 10, -4 },
              { 3588, 10, -3 },
              { 31894, 10, -4 },
              { 61426, 10, -4 },
              { 57441, 10, -4 },
              { 31894, 10, -4 },
              { 3588, 10, -3 },
              { 57441, 10, -4 },
              { 61426, 10, -4 },
              { 4666, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 72641, 10, -4 },
              { 58612, 10, -4 },
              { 72641, 10, -4 },
              { 86671, 10, -4 },
              { 101722, 10, -4 },
              { 103991, 10, -4 },
              { 95522, 10, -4 }
            },
            y {
              { 156, 10, -2 },
              { -94, 10, -2 },
              { -294, 10, -2 },
              { 56, 10, -2 },
              { 206, 10, -2 },
              { -144, 10, -2 },
              { -144, 10, -2 },
              { -244, 10, -2 },
              { -244, 10, -2 },
              { 6, 10, -2 },
              { 56, 10, -2 },
              { 156, 10, -2 },
              { 156, 10, -2 },
              { 253, 10, -4 },
              { 20947, 10, -4 },
              { 206, 10, -2 },
              { 5392, 10, -4 },
              { 15808, 10, -4 },
              { 156, 10, -2 },
              { 306, 10, -2 },
              { 206, 10, -2 },
              { 356, 10, -2 },
              { 306, 10, -2 },
              { 206, 10, -2 },
              { -8574, 10, -4 },
              { -15477, 10, -4 },
              { -15477, 10, -4 },
              { -8574, 10, -4 },
              { -23323, 10, -4 },
              { -30226, 10, -4 },
              { -30226, 10, -4 },
              { -23323, 10, -4 },
              { -356, 10, -2 },
              { -5946, 10, -4 },
              { 27146, 10, -4 },
              { 2271, 10, -4 },
              { 18929, 10, -4 },
              { 94, 10, -2 },
              { 337, 10, -2 },
              { 418, 10, -2 },
              { 337, 10, -2 },
              { 15231, 10, -4 },
              { 237, 10, -2 },
              { 25969, 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,
                10,
                11,
                11,
                12,
                14,
                15,
                16,
                16,
                17,
                19,
                20,
                21,
                22
              },
              aid2 {
                10,
                13,
                12,
                13,
                11,
                12,
                14,
                15,
                17,
                18,
                19,
                20,
                18,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 401, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        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 3
      },
      {
        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 '00000371E07BA0000000000000000000000000000000000000003C78
81000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A003266264008288292122
A00998A03E6C988C6EA2C4F9DB9434286CD013C8E827B0C0100E00000100000200000000020000
040000000000000000'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-(3-methoxyphenyl)-4-piperazin-1-yl-quinazoline"
      },
      {
        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-(3-methoxyphenyl)-4-(1-piperazinyl)quinazoline"
      },
      {
        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-(3-methoxyphenyl)-4-piperazin-1-ylquinazoline"
      },
      {
        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-(3-methoxyphenyl)-4-piperazin-1-ylquinazoline"
      },
      {
        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-(3-methoxyphenyl)-4-piperazin-1-yl-quinazoline"
      },
      {
        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-(3-methoxyphenyl)-4-piperazino-quinazoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H20N4O/c1-24-15-6-4-5-14(13-15)18-21-17-8-3-2-
7-16(17)19(22-18)23-11-9-20-10-12-23/h2-8,13,20H,9-12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CKXCKYOFERQQHZ-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 { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.16371127"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H20N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)N4CCNCC4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)N4CCNCC4"
      },
      {
        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 { 503, 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 "320.16371127"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}