PC-Compounds ::= {
  {
    id {
      id cid 2381470
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        20,
        24,
        14,
        16,
        21,
        25,
        21,
        9,
        11,
        14,
        14,
        16,
        33,
        11,
        17,
        10,
        27,
        28,
        13,
        29,
        30,
        12,
        15,
        16,
        19,
        31,
        32,
        18,
        21,
        18,
        20,
        34,
        35,
        36,
        37,
        22,
        23,
        38,
        24,
        39,
        42,
        26,
        40,
        41,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 34807, 10, -4 },
              { 88435, 10, -4 },
              { 71115, 10, -4 },
              { 45029, 10, -4 },
              { 62348, 10, -4 },
              { 71115, 10, -4 },
              { 79775, 10, -4 },
              { 53515, 10, -4 },
              { 71115, 10, -4 },
              { 79775, 10, -4 },
              { 62455, 10, -4 },
              { 62455, 10, -4 },
              { 79775, 10, -4 },
              { 79775, 10, -4 },
              { 53515, 10, -4 },
              { 71115, 10, -4 },
              { 44455, 10, -4 },
              { 44455, 10, -4 },
              { 88435, 10, -4 },
              { 35814, 10, -4 },
              { 53631, 10, -4 },
              { 26663, 10, -4 },
              { 2, 10, 0 },
              { 25033, 10, -4 },
              { 45145, 10, -4 },
              { 36543, 10, -4 },
              { 65009, 10, -4 },
              { 68994, 10, -4 },
              { 85881, 10, -4 },
              { 81896, 10, -4 },
              { 73669, 10, -4 },
              { 77655, 10, -4 },
              { 85144, 10, -4 },
              { 39097, 10, -4 },
              { 85335, 10, -4 },
              { 93805, 10, -4 },
              { 91535, 10, -4 },
              { 2535, 10, -3 },
              { 13832, 10, -4 },
              { 51238, 10, -4 },
              { 47332, 10, -4 },
              { 22533, 10, -4 },
              { 39705, 10, -4 },
              { 3121, 10, -3 },
              { 33381, 10, -4 }
            },
            y {
              { -20463, 10, -4 },
              { -10272, 10, -4 },
              { 19728, 10, -4 },
              { 25173, 10, -4 },
              { 24973, 10, -4 },
              { -10272, 10, -4 },
              { 4728, 10, -4 },
              { -10619, 10, -4 },
              { -20272, 10, -4 },
              { -25272, 10, -4 },
              { -5272, 10, -4 },
              { 4728, 10, -4 },
              { -35272, 10, -4 },
              { -5272, 10, -4 },
              { 10074, 10, -4 },
              { 9728, 10, -4 },
              { -5481, 10, -4 },
              { 4936, 10, -4 },
              { -40272, 10, -4 },
              { -10514, 10, -4 },
              { 20074, 10, -4 },
              { -6482, 10, -4 },
              { -13939, 10, -4 },
              { -2258, 10, -3 },
              { 35173, 10, -4 },
              { 40272, 10, -4 },
              { -19196, 10, -4 },
              { -26098, 10, -4 },
              { -26349, 10, -4 },
              { -19446, 10, -4 },
              { -34196, 10, -4 },
              { -41098, 10, -4 },
              { 7828, 10, -4 },
              { 8056, 10, -4 },
              { -45642, 10, -4 },
              { -43372, 10, -4 },
              { -34903, 10, -4 },
              { -422, 10, -4 },
              { -13315, 10, -4 },
              { 34026, 10, -4 },
              { 40974, 10, -4 },
              { -28254, 10, -4 },
              { 45606, 10, -4 },
              { 43434, 10, -4 },
              { 34939, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                7,
                7,
                8,
                8,
                11,
                12,
                12,
                15,
                17,
                20,
                22,
                23
              },
              aid2 {
                20,
                24,
                11,
                14,
                14,
                16,
                11,
                17,
                12,
                15,
                16,
                18,
                18,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 559, 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 6
      },
      {
        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 7
      },
      {
        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 '00000371E07B38004000000000000000000000000001200000002C58
00000000000000B1E000001E04100000000C08E5DE06B3B993C81408AC0327F27C008380A9250A
30499839386CD88826FAE0FD998631886CC723E8E9E7BFC9E09E80000000000000000000000000
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 "ethyl
 1-butyl-2,4-dioxo-7-(2-thienyl)pyrido[2,3-d]pyrimidine-5-carboxylate"
      },
      {
        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 "1-butyl-2,4-dioxo-7-thiophen-2-yl-5-pyrido[2,3-d]pyrimidin
ecarboxylic acid ethyl ester"
      },
      {
        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 "ethyl
 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate"
      },
      {
        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 "ethyl
 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate"
      },
      {
        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 "ethyl
 1-butyl-2,4-bis(oxidanylidene)-7-thiophen-2-yl-pyrido[2,3-d]pyrimidine-5-carb
oxylate"
      },
      {
        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 "1-butyl-2,4-diketo-7-(2-thienyl)pyrido[2,3-d]pyrimidine-5-
carboxylic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H19N3O4S/c1-3-5-8-21-15-14(16(22)20-18(21)24)1
1(17(23)25-4-2)10-12(19-15)13-7-6-9-26-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YBKQPUJZLKPUBQ-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 { 27, 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 "373.10962727"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H19N3O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "373.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCN1C2=C(C(=CC(=N2)C3=CC=CS3)C(=O)OCC)C(=O)NC1=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCN1C2=C(C(=CC(=N2)C3=CC=CS3)C(=O)OCC)C(=O)NC1=O"
      },
      {
        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 { 117, 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 "373.10962727"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}