PC-Compounds ::= {
  {
    id {
      id cid 46843859
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        6,
        11,
        12,
        22,
        9,
        8,
        9,
        10,
        25,
        42,
        43,
        7,
        12,
        26,
        9,
        27,
        28,
        11,
        14,
        13,
        29,
        30,
        15,
        16,
        19,
        20,
        17,
        31,
        18,
        32,
        21,
        33,
        18,
        34,
        35,
        23,
        36,
        24,
        37,
        22,
        38,
        39,
        25,
        40,
        25,
        41
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 12,
        below 26,
        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,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 53021, 10, -4 },
              { 27047, 10, -4 },
              { 37037, 10, -4 },
              { 53021, 10, -4 },
              { 25925, 10, -4 },
              { 43272, 10, -4 },
              { 38933, 10, -4 },
              { 6084, 10, -3 },
              { 43272, 10, -4 },
              { 55247, 10, -4 },
              { 6084, 10, -3 },
              { 37037, 10, -4 },
              { 47916, 10, -4 },
              { 69779, 10, -4 },
              { 69779, 10, -4 },
              { 39698, 10, -4 },
              { 7884, 10, -3 },
              { 7884, 10, -3 },
              { 50141, 10, -4 },
              { 3836, 10, -3 },
              { 31352, 10, -4 },
              { 23534, 10, -4 },
              { 42811, 10, -4 },
              { 3103, 10, -3 },
              { 33255, 10, -4 },
              { 4532, 10, -3 },
              { 34086, 10, -4 },
              { 34086, 10, -4 },
              { 6096, 10, -3 },
              { 5861, 10, -3 },
              { 69708, 10, -4 },
              { 69708, 10, -4 },
              { 45502, 10, -4 },
              { 84197, 10, -4 },
              { 84197, 10, -4 },
              { 56066, 10, -4 },
              { 36981, 10, -4 },
              { 31074, 10, -4 },
              { 17557, 10, -4 },
              { 4419, 10, -3 },
              { 25105, 10, -4 },
              { 27304, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -22364, 10, -4 },
              { -27509, 10, -4 },
              { 5698, 10, -4 },
              { 105, 10, -4 },
              { 37062, 10, -4 },
              { -20139, 10, -4 },
              { -1113, 10, -3 },
              { -613, 10, -3 },
              { -212, 10, -3 },
              { 9855, 10, -4 },
              { -1613, 10, -3 },
              { -27958, 10, -4 },
              { 16656, 10, -4 },
              { -783, 10, -4 },
              { -21476, 10, -4 },
              { -37597, 10, -4 },
              { -5921, 10, -4 },
              { -16338, 10, -4 },
              { 26406, 10, -4 },
              { 13709, 10, -4 },
              { -43106, 10, -4 },
              { -36871, 10, -4 },
              { 33207, 10, -4 },
              { 20511, 10, -4 },
              { 3026, 10, -3 },
              { -25991, 10, -4 },
              { -7264, 10, -4 },
              { -14995, 10, -4 },
              { 7446, 10, -4 },
              { 15063, 10, -4 },
              { 5417, 10, -4 },
              { -27676, 10, -4 },
              { -39776, 10, -4 },
              { -2801, 10, -4 },
              { -19458, 10, -4 },
              { 28233, 10, -4 },
              { 7664, 10, -4 },
              { -493, 10, -2 },
              { -38521, 10, -4 },
              { 39252, 10, -4 },
              { 18683, 10, -4 },
              { 43106, 10, -4 },
              { 35234, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                8,
                8,
                11,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                19,
                20,
                21,
                23,
                24
              },
              aid2 {
                12,
                22,
                12,
                11,
                14,
                15,
                16,
                19,
                20,
                17,
                18,
                21,
                18,
                23,
                24,
                22,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.08.11"
        },
        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 { 467, 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 4
      },
      {
        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 '00000371E07B30004000000000000000000000000001200000003060
0000058000000001D000001E04100000000C0CE5D806B0C5834004488802AD52D000820800252A
1008881D0E6CC80C2632E4B59B863928E4D611E8E987BFC8208E08000000000001001000000000
000200000000000000'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 "5-[(4-aminophenyl)methyl]-2-(2-furyl)-2,3-dihydro-1,5-benz
othiazepin-4-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 "5-[(4-aminophenyl)methyl]-2-(2-furanyl)-2,3-dihydro-1,5-be
nzothiazepin-4-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 "5-[(4-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-b
enzothiazepin-4-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 "5-[(4-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-b
enzothiazepin-4-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 "5-[(4-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-b
enzothiazepin-4-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 "5-(4-aminobenzyl)-2-(2-furyl)-2,3-dihydro-1,5-benzothiazep
in-4-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/C20H18N2O2S/c21-15-9-7-14(8-10-15)13-22-16-4-1-2-
6-18(16)25-19(12-20(22)23)17-5-3-11-24-17/h1-11,19H,12-13,21H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YYDMDZUGFCWZKV-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 { 29, 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 "350.10889899"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H18N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "350.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(SC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)N)C4=CC=CO4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(SC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)N)C4=CC=CO4"
      },
      {
        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 { 848, 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 "350.10889899"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}