PC-Compounds ::= {
  {
    id {
      id cid 19247
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        9,
        17,
        13,
        15,
        17,
        6,
        7,
        8,
        18,
        49,
        50,
        9,
        23,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        13,
        14,
        37,
        38,
        39,
        40,
        20,
        41,
        42,
        16,
        18,
        17,
        19,
        21,
        22,
        43,
        44,
        45,
        46,
        22,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        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,
          50
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 106603, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 106603, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 58626, 10, -4 },
              { 50656, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 3176, 10, -3 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 95822, 10, -4 },
              { 91836, 10, -4 },
              { 100063, 10, -4 },
              { 104048, 10, -4 },
              { 108723, 10, -4 },
              { 112708, 10, -4 },
              { 75252, 10, -4 },
              { 112803, 10, -4 },
              { 106603, 10, -4 },
              { 100403, 10, -4 },
              { 103312, 10, -4 },
              { 89282, 10, -4 },
              { 111972, 10, -4 },
              { 106603, 10, -4 }
            },
            y {
              { -15, 10, -1 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { -15, 10, -1 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { -25, 10, -1 },
              { 3, 10, 0 },
              { -25, 10, -1 },
              { -3, 10, 0 },
              { -1975, 10, -3 },
              { -1975, 10, -3 },
              { -1975, 10, -3 },
              { -1975, 10, -3 },
              { -1077, 10, -4 },
              { 5826, 10, -4 },
              { -5251, 10, -4 },
              { -5251, 10, -4 },
              { -4631, 10, -4 },
              { -69, 10, -2 },
              { -15369, 10, -4 },
              { 10369, 10, -4 },
              { 81, 10, -2 },
              { -369, 10, -4 },
              { 20826, 10, -4 },
              { 13923, 10, -4 },
              { -826, 10, -4 },
              { 6077, 10, -4 },
              { 14174, 10, -4 },
              { 21077, 10, -4 },
              { -281, 10, -2 },
              { 3, 10, 0 },
              { 362, 10, -2 },
              { 3, 10, 0 },
              { -281, 10, -2 },
              { -362, 10, -2 },
              { -131, 10, -2 },
              { -38, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                16,
                18,
                19,
                21
              },
              aid2 {
                16,
                18,
                19,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 308, 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 5
      },
      {
        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 11
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003000
00000000000000010000001E00100000000C0CE1980632CE83400400880224D248008208002422
000888010D6CC80E273684B59B833960E5F01198E987BCC8208E00000040000810000000008000
102000000000000000'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 "2-(diethylamino)ethyl 3-amino-2-butoxy-benzoate"
      },
      {
        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 "3-amino-2-butoxybenzoic acid 2-(diethylamino)ethyl ester"
      },
      {
        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 "2-(diethylamino)ethyl 3-amino-2-butoxybenzoate"
      },
      {
        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 "2-(diethylamino)ethyl 3-amino-2-butoxybenzoate"
      },
      {
        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 "2-(diethylamino)ethyl 3-azanyl-2-butoxy-benzoate"
      },
      {
        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 "3-amino-2-butoxy-benzoic acid 2-(diethylamino)ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(
20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LJQWYEFHNLTPBZ-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 { 31, 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 "308.20999276"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H28N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "308.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC"
      },
      {
        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 { 648, 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 "308.20999276"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}