PC-Compounds ::= {
  {
    id {
      id cid 53007632
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        19,
        10,
        7,
        10,
        22,
        5,
        9,
        6,
        8,
        10,
        20,
        21,
        9,
        11,
        13,
        14,
        12,
        15,
        23,
        16,
        24,
        17,
        25,
        18,
        26,
        16,
        27,
        28,
        19,
        29,
        19,
        30
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 38705, 10, -4 },
              { 54689, 10, -4 },
              { 54689, 10, -4 },
              { 4494, 10, -3 },
              { 40601, 10, -4 },
              { 62507, 10, -4 },
              { 38705, 10, -4 },
              { 62507, 10, -4 },
              { 4494, 10, -3 },
              { 71447, 10, -4 },
              { 71447, 10, -4 },
              { 42358, 10, -4 },
              { 28816, 10, -4 },
              { 80507, 10, -4 },
              { 80507, 10, -4 },
              { 36123, 10, -4 },
              { 22582, 10, -4 },
              { 26235, 10, -4 },
              { 35753, 10, -4 },
              { 35753, 10, -4 },
              { 56068, 10, -4 },
              { 71375, 10, -4 },
              { 71375, 10, -4 },
              { 48489, 10, -4 },
              { 26551, 10, -4 },
              { 85865, 10, -4 },
              { 85865, 10, -4 },
              { 38388, 10, -4 },
              { 16451, 10, -4 }
            },
            y {
              { -28781, 10, -4 },
              { 2833, 10, -3 },
              { 22737, 10, -4 },
              { 267, 10, -4 },
              { 2492, 10, -4 },
              { 11502, 10, -4 },
              { 16502, 10, -4 },
              { -5326, 10, -4 },
              { 6502, 10, -4 },
              { 20511, 10, -4 },
              { 21848, 10, -4 },
              { 1155, 10, -4 },
              { -14635, 10, -4 },
              { -3836, 10, -4 },
              { 1671, 10, -3 },
              { 6294, 10, -4 },
              { -22453, 10, -4 },
              { -11654, 10, -4 },
              { -20963, 10, -4 },
              { 15367, 10, -4 },
              { 7636, 10, -4 },
              { 28781, 10, -4 },
              { 28048, 10, -4 },
              { -5044, 10, -4 },
              { -15559, 10, -4 },
              { 1936, 10, -4 },
              { 19831, 10, -4 },
              { 3173, 10, -4 },
              { -28225, 10, -4 },
              { -1073, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                11,
                12,
                13,
                14,
                15,
                17,
                18
              },
              aid2 {
                9,
                11,
                13,
                14,
                12,
                15,
                16,
                17,
                18,
                16,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 374, 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 1
      },
      {
        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 '00000371C07321000000000000000000000000000000000000003060
00000400000000014000001F00100000000C0881980830C082C00000A803257254008200002102
000888013074980860B2C09191942008609400C8C8071888808E00000000000000200000000000
000040000000000000'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 "4-(4-fluorophenyl)-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 "2021.10.14"
        },
        value sval "4-(4-fluorophenyl)-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 "2021.10.14"
        },
        value sval "4-(4-fluorophenyl)-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 "2021.10.14"
        },
        value sval "4-(4-fluorophenyl)-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 "2021.10.14"
        },
        value sval "4-(4-fluorophenyl)-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 "2021.10.14"
        },
        value sval "4-(4-fluorophenyl)-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 "2021.10.14"
        },
        value sval "InChI=1S/C15H11FN2O/c16-11-7-5-10(6-8-11)14-9-15(19)18-13-
4-2-1-3-12(13)17-14/h1-8H,9H2,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GOMXTTRXBGULIA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 25, 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 "254.08554114"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H11FN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "254.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(=NC2=CC=CC=C2NC1=O)C3=CC=C(C=C3)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(=NC2=CC=CC=C2NC1=O)C3=CC=C(C=C3)F"
      },
      {
        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 { 415, 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 "254.08554114"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}