PC-Compounds ::= {
  {
    id {
      id cid 59875069
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      element {
        p,
        p,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        13,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        35,
        35,
        35,
        36,
        37,
        38,
        38,
        39,
        39,
        41,
        41,
        41,
        42,
        43
      },
      aid2 {
        10,
        11,
        12,
        40,
        13,
        14,
        15,
        44,
        40,
        40,
        44,
        44,
        24,
        27,
        34,
        71,
        72,
        73,
        74,
        20,
        23,
        52,
        24,
        25,
        54,
        27,
        28,
        58,
        34,
        69,
        70,
        21,
        24,
        45,
        22,
        46,
        47,
        23,
        48,
        49,
        50,
        51,
        26,
        27,
        53,
        29,
        55,
        56,
        30,
        34,
        57,
        32,
        33,
        31,
        59,
        60,
        38,
        39,
        36,
        61,
        37,
        62,
        36,
        37,
        40,
        63,
        64,
        42,
        65,
        43,
        66,
        42,
        43,
        44,
        67,
        68
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 16,
        top 21,
        bottom 24,
        below 45,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 17,
        top 26,
        bottom 27,
        below 53,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 18,
        top 30,
        bottom 34,
        below 57,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 80468, 10, -4 },
              { 60468, 10, -4 },
              { 51808, 10, -4 },
              { 71808, 10, -4 },
              { 44487, 10, -4 },
              { 53147, 10, -4 },
              { 79128, 10, -4 },
              { 70468, 10, -4 },
              { 80468, 10, -4 },
              { 60468, 10, -4 },
              { 61808, 10, -4 },
              { 51808, 10, -4 },
              { 71808, 10, -4 },
              { 26691, 10, -4 },
              { 53147, 10, -4 },
              { 70468, 10, -4 },
              { 87788, 10, -4 },
              { 35827, 10, -4 },
              { 34782, 10, -4 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 44487, 10, -4 },
              { 61808, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 70468, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 61808, 10, -4 },
              { 61808, 10, -4 },
              { 79128, 10, -4 },
              { 79128, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 79128, 10, -4 },
              { 53147, 10, -4 },
              { 70468, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 35502, 10, -4 },
              { 40982, 10, -4 },
              { 3543, 10, -3 },
              { 26916, 10, -4 },
              { 19336, 10, -4 },
              { 14984, 10, -4 },
              { 15851, 10, -4 },
              { 25402, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 72588, 10, -4 },
              { 76574, 10, -4 },
              { 75837, 10, -4 },
              { 75837, 10, -4 },
              { 59687, 10, -4 },
              { 55702, 10, -4 },
              { 56438, 10, -4 },
              { 84497, 10, -4 },
              { 56438, 10, -4 },
              { 84497, 10, -4 },
              { 47778, 10, -4 },
              { 75837, 10, -4 },
              { 47778, 10, -4 },
              { 75837, 10, -4 },
              { 93158, 10, -4 },
              { 87788, 10, -4 },
              { 75837, 10, -4 },
              { 83568, 10, -4 },
              { 56438, 10, -4 },
              { 48708, 10, -4 }
            },
            y {
              { 675, 10, -2 },
              { -675, 10, -2 },
              { 575, 10, -2 },
              { 575, 10, -2 },
              { -575, 10, -2 },
              { -575, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -275, 10, -2 },
              { 775, 10, -2 },
              { 675, 10, -2 },
              { 675, 10, -2 },
              { -775, 10, -2 },
              { -675, 10, -2 },
              { -675, 10, -2 },
              { 13433, 10, -4 },
              { 175, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { 175, 10, -2 },
              { 27445, 10, -4 },
              { 29524, 10, -4 },
              { 20864, 10, -4 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { 275, 10, -2 },
              { -175, 10, -2 },
              { -275, 10, -2 },
              { 325, 10, -2 },
              { 325, 10, -2 },
              { -175, 10, -2 },
              { 475, 10, -2 },
              { 425, 10, -2 },
              { 425, 10, -2 },
              { -325, 10, -2 },
              { -325, 10, -2 },
              { 575, 10, -2 },
              { -475, 10, -2 },
              { -425, 10, -2 },
              { -425, 10, -2 },
              { -575, 10, -2 },
              { 11308, 10, -4 },
              { 27445, 10, -4 },
              { 33611, 10, -4 },
              { 35421, 10, -4 },
              { 32046, 10, -4 },
              { 24508, 10, -4 },
              { 16257, 10, -4 },
              { 7368, 10, -4 },
              { 187, 10, -2 },
              { 237, 10, -2 },
              { 11674, 10, -4 },
              { 18577, 10, -4 },
              { -94, 10, -2 },
              { 6, 10, -2 },
              { -11674, 10, -4 },
              { -18577, 10, -4 },
              { 294, 10, -2 },
              { 294, 10, -2 },
              { 456, 10, -2 },
              { 456, 10, -2 },
              { -294, 10, -2 },
              { -294, 10, -2 },
              { -456, 10, -2 },
              { -456, 10, -2 },
              { -156, 10, -2 },
              { -63, 10, -2 },
              { 806, 10, -2 },
              { 72869, 10, -4 },
              { -806, 10, -2 },
              { -72869, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                20,
                25,
                28,
                29,
                29,
                31,
                31,
                32,
                33,
                35,
                35,
                38,
                39,
                41,
                41
              },
              aid2 {
                24,
                26,
                30,
                32,
                33,
                38,
                39,
                36,
                37,
                36,
                37,
                42,
                43,
                42,
                43
              }
            }
          }
        }
      }
    },
    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 { 114, 10, 1 }
      },
      {
        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 14
      },
      {
        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 8
      },
      {
        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 13
      },
      {
        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 '00000371E07BBDC30000000000000000000000000001600000003060
00000000000000014000001F08100820000C28C19814300082C000108842215210800200002000
000888818800880860328091319420002096008888071889C08E40000000000000008000000000
000000000000000000'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 "[[4-[3-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]m
ethyl]-2-oxo-ethyl]amino]-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]phenyl]-
difluoro-methyl]phosphonic acid"
      },
      {
        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-[3-amino-2-[[3-[4-[difluoro(phosphono)methyl]phenyl]-1
-oxo-2-[[oxo(2-pyrrolidinyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-dif
luoromethyl]phosphonic acid"
      },
      {
        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-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1
-oxopropan-2-yl]amino]-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]phenyl]-dif
luoromethyl]phosphonic acid"
      },
      {
        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-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1
-oxopropan-2-yl]amino]-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]phenyl]-dif
luoromethyl]phosphonic acid"
      },
      {
        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-[3-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono-methyl]ph
enyl]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-2-(pyrrolidin-2-ylcar
bonylamino)propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid"
      },
      {
        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 "[[4-[3-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2
-keto-ethyl]amino]-3-keto-2-(prolylamino)propyl]phenyl]-difluoro-methyl]phosph
onic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C25H30F4N4O9P2/c26-24(27,43(37,38)39)16-7-3-14(4-
8-16)12-19(21(30)34)32-23(36)20(33-22(35)18-2-1-11-31-18)13-15-5-9-17(10-6-15)
25(28,29)44(40,41)42/h3-10,18-20,31H,1-2,11-13H2,(H2,30,34)(H,32,36)(H,33,35)(
H2,37,38,39)(H2,40,41,42)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CSZSPGAUDHFRGF-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 "668.14241519"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H30F4N4O9P2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "668.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC(NC1)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CC
3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC(NC1)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CC
3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N"
      },
      {
        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 { 228, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "668.14241519"
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}