PC-Compounds ::= {
  {
    id {
      id cid 72703539
    },
    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
      },
      element {
        cl,
        s,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        16,
        19,
        20,
        10,
        11,
        18,
        25,
        42,
        25,
        9,
        18,
        30,
        20,
        24,
        10,
        13,
        14,
        12,
        26,
        27,
        15,
        28,
        29,
        16,
        31,
        17,
        32,
        33,
        34,
        35,
        17,
        36,
        19,
        37,
        38,
        21,
        22,
        25,
        23,
        39,
        24,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 63301, 10, -4 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 57932, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 63301, 10, -4 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 66592, 10, -4 },
              { 80622, 10, -4 },
              { 94651, 10, -4 },
              { 49272, 10, -4 }
            },
            y {
              { -4, 10, 0 },
              { 1, 10, 0 },
              { -2, 10, 0 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -2, 10, 0 },
              { -25, 10, -1 },
              { -25, 10, -1 },
              { -2, 10, 0 },
              { -25, 10, -1 },
              { -35, 10, -1 },
              { -25, 10, -1 },
              { -35, 10, -1 },
              { -4, 10, 0 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 35, 10, -1 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { -2975, 10, -3 },
              { -2975, 10, -3 },
              { -1525, 10, -3 },
              { -1525, 10, -3 },
              { -69, 10, -2 },
              { -219, 10, -2 },
              { -381, 10, -2 },
              { -19631, 10, -4 },
              { -281, 10, -2 },
              { -30369, 10, -4 },
              { -462, 10, -2 },
              { 10826, 10, -4 },
              { 3923, 10, -4 },
              { 381, 10, -2 },
              { 462, 10, -2 },
              { 381, 10, -2 },
              { 219, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                10,
                13,
                14,
                16,
                20,
                21,
                22,
                23
              },
              aid2 {
                20,
                24,
                10,
                13,
                14,
                16,
                17,
                17,
                21,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 454, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07B38004400000000000000000000000000000000003C40
0000000000000001C000001E06100800000C0EE5DA26BECF92C81608A80235F75C0082D820752F
3008D8313F6ED80E26FAE5B79B8779A8E6D411F8F9C79851020C00200000020010000040000004
002000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-(5-chloro-2-propoxy-anilino)-2-oxo-ethyl]sulfanylpyri
dine-3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]thio]-3-pyrid
inecarboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]sulfanylpyridi
ne-3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]sulfanylpyridi
ne-3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[(5-chloranyl-2-propoxy-phenyl)amino]-2-oxidanylidene
-ethyl]sulfanylpyridine-3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[2-(5-chloro-2-propoxy-anilino)-2-keto-ethyl]thio]nicot
inic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H17ClN2O4S/c1-2-8-24-14-6-5-11(18)9-13(14)20-1
5(21)10-25-16-12(17(22)23)4-3-7-19-16/h3-7,9H,2,8,10H2,1H3,(H,20,21)(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CCEIXNPLWOARBQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 36, 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 "380.0597559"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H17ClN2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "380.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCOC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C=CC=N2)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCOC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C=CC=N2)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 114, 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 "380.0597559"
      }
    },
    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
    }
  }
}