PC-Compounds ::= {
  {
    id {
      id cid 67602789
    },
    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 {
        cl,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        19,
        22,
        26,
        25,
        27,
        8,
        10,
        13,
        9,
        11,
        35,
        13,
        24,
        17,
        24,
        9,
        12,
        28,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        15,
        16,
        14,
        17,
        18,
        19,
        36,
        20,
        37,
        21,
        22,
        38,
        23,
        23,
        39,
        25,
        40,
        25,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 12,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 89733, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 63465, 10, -4 },
              { 63233, 10, -4 },
              { 72641, 10, -4 },
              { 6358, 10, -3 },
              { 72067, 10, -4 },
              { 71951, 10, -4 },
              { 54747, 10, -4 },
              { 54632, 10, -4 },
              { 80784, 10, -4 },
              { 6358, 10, -3 },
              { 54641, 10, -4 },
              { 809, 10, -2 },
              { 89386, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 89617, 10, -4 },
              { 98104, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 98219, 10, -4 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 774, 10, -2 },
              { 74004, 10, -4 },
              { 78069, 10, -4 },
              { 52694, 10, -4 },
              { 4863, 10, -3 },
              { 48539, 10, -4 },
              { 52444, 10, -4 },
              { 63162, 10, -4 },
              { 75567, 10, -4 },
              { 89314, 10, -4 },
              { 45981, 10, -4 },
              { 103437, 10, -4 },
              { 45981, 10, -4 },
              { 103624, 10, -4 },
              { 77998, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 }
            },
            y {
              { 17624, 10, -4 },
              { 3272, 10, -4 },
              { 23272, 10, -4 },
              { -7074, 10, -4 },
              { -27072, 10, -4 },
              { 8064, 10, -4 },
              { 23619, 10, -4 },
              { -12174, 10, -4 },
              { -22173, 10, -4 },
              { -11973, 10, -4 },
              { -21973, 10, -4 },
              { -7274, 10, -4 },
              { 2925, 10, -4 },
              { 8272, 10, -4 },
              { 2725, 10, -4 },
              { -12374, 10, -4 },
              { 18272, 10, -4 },
              { 3272, 10, -4 },
              { 7625, 10, -4 },
              { -7474, 10, -4 },
              { 23272, 10, -4 },
              { 8272, 10, -4 },
              { 2525, 10, -4 },
              { 1848, 10, -3 },
              { 18272, 10, -4 },
              { 8272, 10, -4 },
              { 33272, 10, -4 },
              { -15336, 10, -4 },
              { -28023, 10, -4 },
              { -21167, 10, -4 },
              { -6123, 10, -4 },
              { -12979, 10, -4 },
              { -20826, 10, -4 },
              { -27774, 10, -4 },
              { -33272, 10, -4 },
              { 5887, 10, -4 },
              { -18574, 10, -4 },
              { -2928, 10, -4 },
              { -10636, 10, -4 },
              { 29472, 10, -4 },
              { 5563, 10, -4 },
              { 21601, 10, -4 },
              { 13642, 10, -4 },
              { 11372, 10, -4 },
              { 2903, 10, -4 },
              { 33272, 10, -4 },
              { 39472, 10, -4 },
              { 33272, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                12,
                12,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                13,
                24,
                17,
                24,
                12,
                15,
                16,
                14,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                23,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 485, 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 6
      },
      {
        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 1
      },
      {
        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 '00000371E07BB0000400000000000000000000000000000000003C78
81000000000000B1F400001E02100000000C2EC19E2637F6F7C81400A003266364008288293127
A009D8A03EEE988D6EA2C5FBDB94342A6ED01BCAE827B0D0930E20400122000240004080024400
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 "4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazo
line"
      },
      {
        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 "4-[2-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxyquinazol
ine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazol
ine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazol
ine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazo
line"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3-chlorophenyl)piperazino]-6,7-dimethoxy-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/C20H21ClN4O2/c1-26-18-9-15-16(10-19(18)27-2)23-12
-24-20(15)25-7-6-22-11-17(25)13-4-3-5-14(21)8-13/h3-5,8-10,12,17,22H,6-7,11H2,
1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "GOAAGEQDYKNQHW-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 { 34, 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 "384.1353036"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H21ClN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "384.9"
      },
      {
        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)N3CCNCC3C4=CC(=CC=C4)Cl)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)N3CCNCC3C4=CC(=CC=C4)Cl)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 { 595, 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 "384.1353036"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}