PC-Compounds ::= {
  {
    id {
      id cid 64850416
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        10,
        16,
        21,
        5,
        8,
        10,
        7,
        9,
        28,
        6,
        22,
        23,
        7,
        24,
        25,
        26,
        27,
        9,
        11,
        12,
        13,
        14,
        29,
        15,
        30,
        16,
        17,
        15,
        31,
        32,
        18,
        19,
        33,
        20,
        34,
        20,
        35,
        36,
        37,
        38,
        39
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 58223, 10, -4 },
              { 29556, 10, -4 },
              { 46442, 10, -4 },
              { 46442, 10, -4 },
              { 36693, 10, -4 },
              { 32354, 10, -4 },
              { 36693, 10, -4 },
              { 5426, 10, -3 },
              { 5426, 10, -3 },
              { 48667, 10, -4 },
              { 632, 10, -2 },
              { 632, 10, -2 },
              { 41337, 10, -4 },
              { 7226, 10, -3 },
              { 7226, 10, -3 },
              { 31781, 10, -4 },
              { 43562, 10, -4 },
              { 2445, 10, -3 },
              { 36231, 10, -4 },
              { 26676, 10, -4 },
              { 2, 10, 0 },
              { 36693, 10, -4 },
              { 30648, 10, -4 },
              { 27506, 10, -4 },
              { 27506, 10, -4 },
              { 30648, 10, -4 },
              { 36693, 10, -4 },
              { 47822, 10, -4 },
              { 63128, 10, -4 },
              { 63128, 10, -4 },
              { 77618, 10, -4 },
              { 77618, 10, -4 },
              { 49486, 10, -4 },
              { 18526, 10, -4 },
              { 37611, 10, -4 },
              { 22131, 10, -4 },
              { 18172, 10, -4 },
              { 14075, 10, -4 },
              { 21828, 10, -4 }
            },
            y {
              { 10403, 10, -4 },
              { 156, 10, -3 },
              { -2294, 10, -4 },
              { -24764, 10, -4 },
              { -4519, 10, -4 },
              { -13529, 10, -4 },
              { -22538, 10, -4 },
              { -8529, 10, -4 },
              { -18529, 10, -4 },
              { 7455, 10, -4 },
              { -3182, 10, -4 },
              { -23875, 10, -4 },
              { 14257, 10, -4 },
              { -8321, 10, -4 },
              { -18737, 10, -4 },
              { 1131, 10, -3 },
              { 24006, 10, -4 },
              { 18111, 10, -4 },
              { 30808, 10, -4 },
              { 27861, 10, -4 },
              { -1387, 10, -4 },
              { 1681, 10, -4 },
              { -3139, 10, -4 },
              { -9663, 10, -4 },
              { -17394, 10, -4 },
              { -23918, 10, -4 },
              { -28738, 10, -4 },
              { -30808, 10, -4 },
              { 3017, 10, -4 },
              { -30075, 10, -4 },
              { -52, 10, -2 },
              { -21858, 10, -4 },
              { 25834, 10, -4 },
              { 16284, 10, -4 },
              { 36853, 10, -4 },
              { 32078, 10, -4 },
              { 4537, 10, -4 },
              { -3215, 10, -4 },
              { -7312, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                11,
                12,
                13,
                13,
                14,
                16,
                17,
                18,
                19
              },
              aid2 {
                9,
                11,
                12,
                14,
                15,
                16,
                17,
                15,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 361, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 2
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003060
00000580000000014000001E00100000000C0CC1980632C683C004008802255250008208002522
000888810E7CC80C6636C4F59B94316866F611C8E98798C8208E00000000000800200000000000
100040000000000000'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-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-
yl)methanone"
      },
      {
        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-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-
yl)methanone"
      },
      {
        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-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-
yl)methanone"
      },
      {
        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-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-
yl)methanone"
      },
      {
        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-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-
yl)methanone"
      },
      {
        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-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-
yl)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H18N2O2/c1-21-16-10-5-2-7-13(16)17(20)19-12-6-
11-18-14-8-3-4-9-15(14)19/h2-5,7-10,18H,6,11-12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NKVNCWXKCXNOQF-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 "282.136827821"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H18N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "282.34"
      },
      {
        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=C1C(=O)N2CCCNC3=CC=CC=C32"
      },
      {
        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=C1C(=O)N2CCCNC3=CC=CC=C32"
      },
      {
        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 { 416, 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 "282.136827821"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}