PC-Compounds ::= {
  {
    id {
      id cid 4735
    },
    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
      },
      element {
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        23
      },
      aid2 {
        10,
        12,
        11,
        13,
        24,
        44,
        45,
        25,
        46,
        47,
        24,
        48,
        25,
        49,
        8,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        16,
        15,
        17,
        20,
        36,
        21,
        37,
        22,
        38,
        23,
        39,
        20,
        22,
        24,
        21,
        23,
        25,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 94651, 10, -4 },
              { 68671, 10, -4 },
              { 103312, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 25369, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 85991, 10, -4 },
              { 6001, 10, -3 },
              { 103312, 10, -4 },
              { 5135, 10, -3 },
              { 94651, 10, -4 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 103312, 10, -4 },
              { 4269, 10, -3 },
              { 94651, 10, -4 },
              { 3403, 10, -3 },
              { 7521, 10, -3 },
              { 71225, 10, -4 },
              { 88112, 10, -4 },
              { 92097, 10, -4 },
              { 79451, 10, -4 },
              { 83437, 10, -4 },
              { 83871, 10, -4 },
              { 79885, 10, -4 },
              { 6655, 10, -3 },
              { 62565, 10, -4 },
              { 80622, 10, -4 },
              { 6538, 10, -3 },
              { 108681, 10, -4 },
              { 5135, 10, -3 },
              { 80622, 10, -4 },
              { 5135, 10, -3 },
              { 108681, 10, -4 },
              { 3732, 10, -3 },
              { 103312, 10, -4 },
              { 108681, 10, -4 },
              { 2866, 10, -3 },
              { 39399, 10, -4 },
              { 85991, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 1345, 10, -3 },
              { -3155, 10, -3 },
              { 5845, 10, -3 },
              { -6155, 10, -3 },
              { 5845, 10, -3 },
              { -4655, 10, -3 },
              { -655, 10, -3 },
              { -155, 10, -3 },
              { -1655, 10, -3 },
              { 845, 10, -3 },
              { -2155, 10, -3 },
              { 2345, 10, -3 },
              { -3655, 10, -3 },
              { 2845, 10, -3 },
              { -4655, 10, -3 },
              { 2845, 10, -3 },
              { -3155, 10, -3 },
              { 4345, 10, -3 },
              { -4655, 10, -3 },
              { 3845, 10, -3 },
              { -5155, 10, -3 },
              { 3845, 10, -3 },
              { -3655, 10, -3 },
              { 5345, 10, -3 },
              { -5155, 10, -3 },
              { -724, 10, -4 },
              { -7627, 10, -4 },
              { -7376, 10, -4 },
              { -473, 10, -4 },
              { -22376, 10, -4 },
              { -15473, 10, -4 },
              { 14276, 10, -4 },
              { 7373, 10, -4 },
              { -15724, 10, -4 },
              { -22627, 10, -4 },
              { 2535, 10, -3 },
              { -4965, 10, -3 },
              { 2535, 10, -3 },
              { -2535, 10, -3 },
              { 4155, 10, -3 },
              { -5775, 10, -3 },
              { 4155, 10, -3 },
              { -3345, 10, -3 },
              { 6465, 10, -3 },
              { 5535, 10, -3 },
              { -6465, 10, -3 },
              { -6465, 10, -3 },
              { 6465, 10, -3 },
              { -4965, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                18,
                19,
                19
              },
              aid2 {
                14,
                16,
                15,
                17,
                20,
                21,
                22,
                23,
                20,
                22,
                21,
                23
              }
            }
          }
        }
      }
    },
    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 { 376, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        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 10
      },
      {
        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 '00000371E07BB0000000000000000000000000000000000000003060
00000000000000014000001E00100000000C04A19802310680400400A00222622000820800A020
00088800260C980C26A284B11B823820E4C01108A80790F0080E20000000000000004000000000
000000000000000000'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-[5-(4-carbamimidoylphenoxy)pentoxy]benzamidine"
      },
      {
        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-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide"
      },
      {
        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-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide"
      },
      {
        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-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide"
      },
      {
        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-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide"
      },
      {
        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-[5-(4-amidinophenoxy)pentoxy]benzamidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3
-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XDRYMKDFEDOLFX-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 { 26, 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 "340.18992602"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H24N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "340.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 118, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "340.18992602"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}