PC-Compounds ::= {
  {
    id {
      id cid 6741386
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        18,
        37,
        19,
        38,
        22,
        23,
        24,
        8,
        16,
        33,
        9,
        17,
        34,
        24,
        35,
        24,
        36,
        12,
        14,
        16,
        13,
        15,
        17,
        18,
        25,
        19,
        26,
        20,
        27,
        21,
        28,
        29,
        30,
        22,
        23,
        22,
        31,
        23,
        32
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 12,
        lbottom 14,
        right 16,
        rtop 6,
        rbottom 29,
        parity any,
        type planar
      },
      planar {
        left 11,
        ltop 13,
        lbottom 15,
        right 17,
        rtop 7,
        rbottom 30,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 103312, 10, -4 },
              { 25369, 10, -4 },
              { 103312, 10, -4 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 94651, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 94651, 10, -4 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 85991, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 5672, 10, -3 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 85991, 10, -4 },
              { 5672, 10, -3 },
              { 7404, 10, -3 },
              { 5672, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 108681, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 325, 10, -2 },
              { -425, 10, -2 },
              { 525, 10, -2 },
              { -525, 10, -2 },
              { 25, 10, -2 },
              { 225, 10, -2 },
              { -75, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 375, 10, -2 },
              { -225, 10, -2 },
              { 325, 10, -2 },
              { -275, 10, -2 },
              { 475, 10, -2 },
              { -275, 10, -2 },
              { 325, 10, -2 },
              { -125, 10, -2 },
              { 375, 10, -2 },
              { -375, 10, -2 },
              { 525, 10, -2 },
              { -375, 10, -2 },
              { 475, 10, -2 },
              { -425, 10, -2 },
              { 75, 10, -2 },
              { 263, 10, -2 },
              { -244, 10, -2 },
              { 506, 10, -2 },
              { -244, 10, -2 },
              { 356, 10, -2 },
              { -94, 10, -2 },
              { 587, 10, -2 },
              { -406, 10, -2 },
              { 194, 10, -2 },
              { -106, 10, -2 },
              { 206, 10, -2 },
              { 56, 10, -2 },
              { 356, 10, -2 },
              { -394, 10, -2 }
            },
            style {
              annotation {
                crossed,
                crossed
              },
              aid1 {
                10,
                11
              },
              aid2 {
                16,
                17
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 694, 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 7
      },
      {
        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 6
      },
      {
        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 4
      },
      {
        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 '00000371C073B8000000000000000000000000000000000000002040
00000000000000000000001E00180800000C04C180040100006202008802A05650020000002020
020E28804000480800000001000040001040000881820000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3-bis[(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)meth
ylamino]urea"
      },
      {
        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 "1,3-bis[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methy
lamino]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3-bis[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methy
lamino]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3-bis[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methy
lamino]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3-bis[(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-y
lidene)methylamino]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3-bis[(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)met
hylamino]urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)
19-17-8-10-2-4-12(21)14(23)6-10/h1-8,16-17,22-23H,(H2,18,19,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "QNMMJMOLGYPXOD-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 { 12, 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 "330.09641956"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H14N4O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "330.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=O)C(=CC1=CNNC(=O)NNC=C2C=CC(=O)C(=C2)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=O)C(=CC1=CNNC(=O)NNC=C2C=CC(=O)C(=C2)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 { 14, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "330.09641956"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}