PC-Compounds ::= {
  {
    id {
      id cid 447077
    },
    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 {
        cl,
        cl,
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        18,
        19,
        26,
        29,
        12,
        10,
        12,
        15,
        10,
        17,
        17,
        20,
        35,
        16,
        17,
        12,
        13,
        14,
        11,
        13,
        16,
        30,
        18,
        19,
        31,
        32,
        33,
        34,
        21,
        22,
        24,
        25,
        23,
        36,
        23,
        37,
        38,
        26,
        39,
        27,
        40,
        28,
        28,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 124583, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 72241, 10, -4 },
              { 89942, 10, -4 },
              { 81301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 72241, 10, -4 },
              { 81301, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 98622, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 107263, 10, -4 },
              { 9866, 10, -3 },
              { 115942, 10, -4 },
              { 10734, 10, -3 },
              { 115981, 10, -4 },
              { 133263, 10, -4 },
              { 54641, 10, -4 },
              { 48441, 10, -4 },
              { 54641, 10, -4 },
              { 60841, 10, -4 },
              { 72169, 10, -4 },
              { 89918, 10, -4 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 107239, 10, -4 },
              { 93303, 10, -4 },
              { 107364, 10, -4 },
              { 121362, 10, -4 },
              { 136342, 10, -4 },
              { 138644, 10, -4 },
              { 130183, 10, -4 }
            },
            y {
              { -75, 10, -2 },
              { 225, 10, -2 },
              { -12875, 10, -4 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -12847, 10, -4 },
              { -12741, 10, -4 },
              { 2708, 10, -4 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { 75, 10, -2 },
              { 75, 10, -2 },
              { -225, 10, -2 },
              { 7847, 10, -4 },
              { -7708, 10, -4 },
              { 25, 10, -2 },
              { 175, 10, -2 },
              { -7775, 10, -4 },
              { 75, 10, -2 },
              { 225, 10, -2 },
              { 175, 10, -2 },
              { -12808, 10, -4 },
              { 2225, 10, -4 },
              { -7842, 10, -4 },
              { 7192, 10, -4 },
              { 2158, 10, -4 },
              { -7908, 10, -4 },
              { 137, 10, -2 },
              { -225, 10, -2 },
              { -287, 10, -2 },
              { -225, 10, -2 },
              { 14046, 10, -4 },
              { -18942, 10, -4 },
              { 44, 10, -2 },
              { 287, 10, -2 },
              { 206, 10, -2 },
              { -19008, 10, -4 },
              { 5346, 10, -4 },
              { 13392, 10, -4 },
              { 5238, 10, -4 },
              { -1329, 10, -3 },
              { -4829, 10, -4 },
              { -2527, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                8,
                9,
                9,
                10,
                11,
                11,
                14,
                14,
                18,
                19,
                20,
                20,
                21,
                22,
                24,
                25,
                26,
                27
              },
              aid2 {
                10,
                12,
                10,
                17,
                16,
                17,
                12,
                13,
                11,
                13,
                16,
                18,
                19,
                21,
                22,
                24,
                25,
                23,
                23,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 626, 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 4
      },
      {
        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 '00000371E07BA0004600000000000000000000000000000000003C60
8100000000000081D000001E06100000000C0AC1DA24BFF197C81008A80237777400828029310F
B009D8392866D88828B2E1DFD184240C689702C8C9A71888808E00000000208100000000000041
020000000000000000'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 "6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino
)pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        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 "6-(2,6-dichlorophenyl)-8-methyl-2-[3-(methylthio)anilino]-
7-pyrido[2,3-d]pyrimidinone"
      },
      {
        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 "6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino
)pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        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 "6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino
)pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        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 "6-[2,6-bis(chloranyl)phenyl]-8-methyl-2-[(3-methylsulfanyl
phenyl)amino]pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        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 "6-(2,6-dichlorophenyl)-8-methyl-2-[3-(methylthio)anilino]p
yrido[2,3-d]pyrimidin-7-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)
7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,
26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VAARYSWULJUGST-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 { 54, 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 "442.0421877"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H16Cl2N4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "443.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC"
      },
      {
        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 { 834, 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 "442.0421877"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}