PC-Compounds ::= {
  {
    id {
      id cid 24001488
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21
      },
      aid2 {
        7,
        7,
        9,
        25,
        5,
        10,
        5,
        6,
        7,
        22,
        8,
        11,
        23,
        24,
        12,
        13,
        10,
        14,
        15,
        21,
        26,
        18,
        27,
        19,
        28,
        16,
        29,
        17,
        30,
        17,
        31,
        32,
        20,
        33,
        20,
        34,
        35,
        36,
        37
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 7,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 43104, 10, -4 },
              { 59088, 10, -4 },
              { 59088, 10, -4 },
              { 45, 10, -1 },
              { 49339, 10, -4 },
              { 35, 10, -1 },
              { 49339, 10, -4 },
              { 43104, 10, -4 },
              { 66906, 10, -4 },
              { 66906, 10, -4 },
              { 3, 10, 0 },
              { 46757, 10, -4 },
              { 33216, 10, -4 },
              { 75846, 10, -4 },
              { 75846, 10, -4 },
              { 84906, 10, -4 },
              { 84906, 10, -4 },
              { 40522, 10, -4 },
              { 26981, 10, -4 },
              { 30634, 10, -4 },
              { 2, 10, 0 },
              { 41701, 10, -4 },
              { 29174, 10, -4 },
              { 36077, 10, -4 },
              { 60468, 10, -4 },
              { 331, 10, -2 },
              { 52888, 10, -4 },
              { 3095, 10, -3 },
              { 75774, 10, -4 },
              { 75774, 10, -4 },
              { 90264, 10, -4 },
              { 90264, 10, -4 },
              { 42788, 10, -4 },
              { 2085, 10, -3 },
              { 26768, 10, -4 },
              { 169, 10, -2 },
              { 169, 10, -2 }
            },
            y {
              { 25166, 10, -4 },
              { 19573, 10, -4 },
              { -2897, 10, -4 },
              { 8338, 10, -4 },
              { -672, 10, -4 },
              { 8338, 10, -4 },
              { 17348, 10, -4 },
              { -849, 10, -3 },
              { 13338, 10, -4 },
              { 3338, 10, -4 },
              { 16998, 10, -4 },
              { -17799, 10, -4 },
              { -7, 10, -1 },
              { 18684, 10, -4 },
              { -2009, 10, -4 },
              { 13546, 10, -4 },
              { 313, 10, -3 },
              { -25617, 10, -4 },
              { -14818, 10, -4 },
              { -24127, 10, -4 },
              { 16998, 10, -4 },
              { 13587, 10, -4 },
              { 6217, 10, -4 },
              { 2232, 10, -4 },
              { 25617, 10, -4 },
              { 22367, 10, -4 },
              { -18723, 10, -4 },
              { -1228, 10, -4 },
              { 24884, 10, -4 },
              { -8208, 10, -4 },
              { 16667, 10, -4 },
              { 9, 10, -4 },
              { -31389, 10, -4 },
              { -13894, 10, -4 },
              { -28974, 10, -4 },
              { 22367, 10, -4 },
              { 11629, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                8,
                8,
                9,
                9,
                10,
                12,
                13,
                14,
                15,
                16,
                18,
                19
              },
              aid2 {
                6,
                12,
                13,
                10,
                14,
                15,
                18,
                19,
                16,
                17,
                17,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 423, 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 2
      },
      {
        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 3
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003060
00000400000000014000001E00100000000D0881980030C082C00000A803257254008200002102
000888013074980860B2C09191942008609400C8C8071888C08E00000000000000200000000000
000040000000000000'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 "3-allyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "3-allyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H16N2O/c1-2-8-14-17(13-9-4-3-5-10-13)19-15-11-
6-7-12-16(15)20-18(14)21/h2-7,9-12,14H,1,8H2,(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GWZMKGAIKNHGRK-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 { 36, 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 "276.126263138"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H16N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "276.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C=CCC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C=CCC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3"
      },
      {
        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 { 415, 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 "276.126263138"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}