PC-Compounds ::= {
  {
    id {
      id cid 58960221
    },
    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,
        49,
        50,
        51
      },
      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,
        h,
        h,
        h,
        h,
        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,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        25,
        26,
        26,
        26
      },
      aid2 {
        24,
        15,
        17,
        19,
        26,
        8,
        9,
        12,
        10,
        11,
        14,
        21,
        25,
        24,
        25,
        10,
        27,
        28,
        11,
        29,
        30,
        31,
        32,
        33,
        34,
        13,
        35,
        36,
        15,
        37,
        38,
        16,
        39,
        40,
        41,
        42,
        18,
        43,
        19,
        20,
        44,
        45,
        23,
        21,
        46,
        22,
        23,
        24,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 106766, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 106882, 10, -4 },
              { 115942, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 106882, 10, -4 },
              { 115942, 10, -4 },
              { 71962, 10, -4 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 69407, 10, -4 },
              { 65422, 10, -4 },
              { 57196, 10, -4 },
              { 61181, 10, -4 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 78067, 10, -4 },
              { 74082, 10, -4 },
              { 3403, 10, -3 },
              { 2, 10, 0 },
              { 14631, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 1213, 10, -2 },
              { 65762, 10, -4 },
              { 71962, 10, -4 },
              { 78162, 10, -4 }
            },
            y {
              { -45173, 10, -4 },
              { -14827, 10, -4 },
              { -34827, 10, -4 },
              { 15173, 10, -4 },
              { 25173, 10, -4 },
              { -1448, 10, -3 },
              { -30035, 10, -4 },
              { 25173, 10, -4 },
              { 10173, 10, -4 },
              { 30173, 10, -4 },
              { 15173, 10, -4 },
              { 10173, 10, -4 },
              { 173, 10, -4 },
              { 30173, 10, -4 },
              { -4827, 10, -4 },
              { 40173, 10, -4 },
              { -19827, 10, -4 },
              { 45173, 10, -4 },
              { -29827, 10, -4 },
              { -14827, 10, -4 },
              { -19827, 10, -4 },
              { -29827, 10, -4 },
              { -34827, 10, -4 },
              { -35174, 10, -4 },
              { -19619, 10, -4 },
              { -44827, 10, -4 },
              { 24096, 10, -4 },
              { 30999, 10, -4 },
              { 5424, 10, -4 },
              { 5424, 10, -4 },
              { 34922, 10, -4 },
              { 34922, 10, -4 },
              { 1625, 10, -3 },
              { 9347, 10, -4 },
              { 9096, 10, -4 },
              { 15999, 10, -4 },
              { 125, 10, -3 },
              { -5653, 10, -4 },
              { 3125, 10, -3 },
              { 24347, 10, -4 },
              { -5904, 10, -4 },
              { 999, 10, -4 },
              { 43273, 10, -4 },
              { 51373, 10, -4 },
              { 42073, 10, -4 },
              { -8627, 10, -4 },
              { -41027, 10, -4 },
              { -16498, 10, -4 },
              { -44827, 10, -4 },
              { -51027, 10, -4 },
              { -44827, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                17,
                17,
                19,
                20,
                21,
                22,
                22
              },
              aid2 {
                21,
                25,
                24,
                25,
                19,
                20,
                23,
                21,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 434, 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 8
      },
      {
        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 '00000371E07BB0000400000000000000000000000000000000003C58
80000000000000B1F000001E02000000000C0EE19E2637D6F7081400A003246364008288293126
A009D8203EEE988D6EA2C5FBDB963C2AEEC01BCAE827B0D0130E20400102000240004080020400
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 "7-[3-(4-allylpiperazin-1-yl)propoxy]-4-chloro-6-methoxy-qu
inazoline"
      },
      {
        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-chloro-6-methoxy-7-[3-(4-prop-2-enyl-1-piperazinyl)propo
xy]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloro-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propo
xy]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloro-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propo
xy]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloranyl-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)pr
opoxy]quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-[3-(4-allylpiperazino)propoxy]-4-chloro-6-methoxy-quinaz
oline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H25ClN4O2/c1-3-5-23-7-9-24(10-8-23)6-4-11-26-1
8-13-16-15(12-17(18)25-2)19(20)22-14-21-16/h3,12-14H,1,4-11H2,2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DIIANYRBWPVNCJ-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 { 33, 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 "376.1666037"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H25ClN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "376.9"
      },
      {
        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)Cl)OCCCN3CCN(CC3)CC=C"
      },
      {
        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)OCCCN3CCN(CC3)CC=C"
      },
      {
        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 "376.1666037"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}