PC-Compounds ::= {
  {
    id {
      id cid 69222671
    },
    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 {
        cl,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        19,
        5,
        7,
        31,
        7,
        11,
        10,
        11,
        6,
        27,
        28,
        9,
        29,
        30,
        8,
        10,
        12,
        15,
        16,
        13,
        14,
        17,
        32,
        18,
        33,
        21,
        22,
        19,
        34,
        20,
        35,
        18,
        36,
        37,
        23,
        23,
        38,
        24,
        39,
        25,
        40,
        41,
        26,
        42,
        26,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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 {
              { 72641, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 61426, 10, -4 },
              { 57441, 10, -4 },
              { 49215, 10, -4 },
              { 532, 10, -2 },
              { 41291, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 58612, 10, -4 },
              { 72641, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 86671, 10, -4 },
              { 58612, 10, -4 },
              { 72641, 10, -4 },
              { 86671, 10, -4 },
              { 72641, 10, -4 },
              { 86671, 10, -4 },
              { 86671, 10, -4 }
            },
            y {
              { -45, 10, -1 },
              { -0, 10, 0 },
              { 15, 10, -1 },
              { 3, 10, 0 },
              { -5, 10, -1 },
              { -15, 10, -1 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 9653, 10, -4 },
              { 30347, 10, -4 },
              { 3, 10, 0 },
              { -3, 10, 0 },
              { -15, 10, -1 },
              { 14792, 10, -4 },
              { 25208, 10, -4 },
              { -35, 10, -1 },
              { -2, 10, 0 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { -3, 10, 0 },
              { 45, 10, -1 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { -6077, 10, -4 },
              { 826, 10, -4 },
              { -13923, 10, -4 },
              { -20826, 10, -4 },
              { -31, 10, -2 },
              { 3454, 10, -4 },
              { 36546, 10, -4 },
              { -331, 10, -2 },
              { -88, 10, -2 },
              { 11671, 10, -4 },
              { 28329, 10, -4 },
              { -169, 10, -2 },
              { 431, 10, -2 },
              { 188, 10, -2 },
              { -331, 10, -2 },
              { 512, 10, -2 },
              { 269, 10, -2 },
              { 431, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                7,
                8,
                8,
                9,
                9,
                10,
                12,
                13,
                14,
                14,
                15,
                16,
                17,
                19,
                20,
                21,
                22,
                24,
                25
              },
              aid2 {
                7,
                11,
                10,
                11,
                8,
                10,
                12,
                15,
                16,
                13,
                17,
                18,
                21,
                22,
                19,
                20,
                18,
                23,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 426, 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 "2021.10.14"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 5
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07B00000400000000000000000000000000000000003C60
C1000000000000B1F400001C02100000000C0AC11F2431F0F6C81000A003266264008280292107
A00998A03866988828A2C1DBD1842408689002C8C8271080800E00000020000200000000004000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "N-[2-(3-chlorophenyl)ethyl]-2-phenyl-quinazolin-4-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "N-[2-(3-chlorophenyl)ethyl]-2-phenyl-4-quinazolinamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "<I>N</I>-[2-(3-chlorophenyl)ethyl]-2-phenylquinazolin-4-am
ine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "N-[2-(3-chlorophenyl)ethyl]-2-phenylquinazolin-4-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "N-[2-(3-chlorophenyl)ethyl]-2-phenyl-quinazolin-4-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(3-chlorophenyl)ethyl-(2-phenylquinazolin-4-yl)amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H18ClN3/c23-18-10-6-7-16(15-18)13-14-24-22-19-
11-4-5-12-20(19)25-21(26-22)17-8-2-1-3-9-17/h1-12,15H,13-14H2,(H,24,25,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BRZUZHKHKMMYCW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 64, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.1189253"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H18ClN3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCCC4=CC(=CC=C4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCCC4=CC(=CC=C4)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 378, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.1189253"
      }
    },
    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
    }
  }
}