PC-Compounds ::= {
  {
    id {
      id cid 22692820
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        22,
        24,
        21,
        27,
        25,
        28,
        9,
        10,
        13,
        11,
        12,
        14,
        13,
        24,
        18,
        24,
        11,
        29,
        30,
        12,
        31,
        32,
        33,
        34,
        35,
        36,
        15,
        16,
        17,
        18,
        19,
        22,
        37,
        23,
        38,
        20,
        21,
        39,
        25,
        40,
        25,
        26,
        26,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        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,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 45567, 10, -4 },
              { 81282, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 63465, 10, -4 },
              { 63233, 10, -4 },
              { 72641, 10, -4 },
              { 6358, 10, -3 },
              { 54747, 10, -4 },
              { 72067, 10, -4 },
              { 54632, 10, -4 },
              { 71951, 10, -4 },
              { 6358, 10, -3 },
              { 63118, 10, -4 },
              { 54641, 10, -4 },
              { 544, 10, -2 },
              { 7172, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54285, 10, -4 },
              { 71604, 10, -4 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 62887, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 52694, 10, -4 },
              { 4863, 10, -3 },
              { 7816, 10, -3 },
              { 74254, 10, -4 },
              { 48539, 10, -4 },
              { 52444, 10, -4 },
              { 74004, 10, -4 },
              { 78069, 10, -4 },
              { 49067, 10, -4 },
              { 77125, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 76937, 10, -4 },
              { 62815, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 }
            },
            y {
              { -44971, 10, -4 },
              { 35413, 10, -4 },
              { 15171, 10, -4 },
              { 35171, 10, -4 },
              { 4825, 10, -4 },
              { -15173, 10, -4 },
              { 19963, 10, -4 },
              { 35518, 10, -4 },
              { -74, 10, -4 },
              { -274, 10, -4 },
              { -10074, 10, -4 },
              { -10274, 10, -4 },
              { 14825, 10, -4 },
              { -25173, 10, -4 },
              { 20171, 10, -4 },
              { -30072, 10, -4 },
              { -30272, 10, -4 },
              { 30171, 10, -4 },
              { 15171, 10, -4 },
              { 35171, 10, -4 },
              { 20171, 10, -4 },
              { -40072, 10, -4 },
              { -40272, 10, -4 },
              { 3038, 10, -3 },
              { 30171, 10, -4 },
              { -45171, 10, -4 },
              { 20171, 10, -4 },
              { 45171, 10, -4 },
              { 5776, 10, -4 },
              { -108, 10, -3 },
              { -1422, 10, -4 },
              { 5527, 10, -4 },
              { -8926, 10, -4 },
              { -15875, 10, -4 },
              { -16124, 10, -4 },
              { -9268, 10, -4 },
              { -2691, 10, -3 },
              { -27235, 10, -4 },
              { 8971, 10, -4 },
              { 41371, 10, -4 },
              { -43434, 10, -4 },
              { -51371, 10, -4 },
              { 25541, 10, -4 },
              { 23271, 10, -4 },
              { 14802, 10, -4 },
              { 45171, 10, -4 },
              { 51371, 10, -4 },
              { 45171, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                13,
                14,
                14,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                13,
                24,
                18,
                24,
                15,
                16,
                17,
                18,
                19,
                22,
                23,
                20,
                21,
                25,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 509, 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 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 '00000371E07BB0000600000000000000000000000000000000003C78
81000000000000B1F400001E02000000000C0EC19E2633F6F7081400A003266264008288292127
A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102020240004080020404
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-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethox
y-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-chloro-4-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethox
yquinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethox
yquinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethox
yquinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-chloranyl-4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimet
hoxy-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-chloro-4-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-qu
inazoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H20Cl2N4O2/c1-27-17-11-15-16(12-18(17)28-2)23-
20(22)24-19(15)26-8-6-25(7-9-26)14-5-3-4-13(21)10-14/h3-5,10-12H,6-9H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "HKYMEXSDOTYDAG-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 { 51, 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 "418.0963313"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H20Cl2N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "419.3"
      },
      {
        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)Cl)N3CCN(CC3)C4=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)Cl)N3CCN(CC3)C4=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 { 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 "418.0963313"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}