PC-Compounds ::= {
  {
    id {
      id cid 70041358
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        23,
        14,
        25,
        16,
        26,
        24,
        42,
        24,
        10,
        15,
        11,
        18,
        29,
        11,
        15,
        10,
        11,
        12,
        13,
        14,
        27,
        16,
        28,
        16,
        17,
        19,
        20,
        24,
        30,
        31,
        21,
        32,
        22,
        33,
        23,
        34,
        23,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 107282, 10, -4 },
              { 2868, 10, -3 },
              { 2868, 10, -3 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 98622, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 58611, 10, -4 },
              { 78747, 10, -4 },
              { 74762, 10, -4 },
              { 75932, 10, -4 },
              { 89962, 10, -4 },
              { 89962, 10, -4 },
              { 103991, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 34918, 10, -4 },
              { 28742, 10, -4 },
              { 22518, 10, -4 },
              { 81301, 10, -4 }
            },
            y {
              { 356, 10, -2 },
              { 359, 10, -4 },
              { 20842, 10, -4 },
              { -294, 10, -2 },
              { -294, 10, -2 },
              { 206, 10, -2 },
              { -94, 10, -2 },
              { 56, 10, -2 },
              { 56, 10, -2 },
              { 156, 10, -2 },
              { 6, 10, -2 },
              { 253, 10, -4 },
              { 20947, 10, -4 },
              { 5392, 10, -4 },
              { 156, 10, -2 },
              { 15808, 10, -4 },
              { 206, 10, -2 },
              { -144, 10, -2 },
              { 306, 10, -2 },
              { 156, 10, -2 },
              { 356, 10, -2 },
              { 206, 10, -2 },
              { 306, 10, -2 },
              { -244, 10, -2 },
              { 5325, 10, -4 },
              { 30841, 10, -4 },
              { -5946, 10, -4 },
              { 27146, 10, -4 },
              { -125, 10, -2 },
              { -15477, 10, -4 },
              { -8574, 10, -4 },
              { 337, 10, -2 },
              { 94, 10, -2 },
              { 418, 10, -2 },
              { 175, 10, -2 },
              { 10706, 10, -4 },
              { 8404, 10, -4 },
              { -56, 10, -4 },
              { 30818, 10, -4 },
              { 37041, 10, -4 },
              { 30865, 10, -4 },
              { -356, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                8,
                8,
                9,
                9,
                9,
                10,
                12,
                13,
                14,
                17,
                17,
                19,
                20,
                21,
                22
              },
              aid2 {
                10,
                15,
                11,
                15,
                10,
                11,
                12,
                13,
                14,
                16,
                16,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 475, 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 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 6
      },
      {
        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 '00000371E07B38000400000000000000000000000000000000003C60
80000000000000B1F400001E02100800000C0EC19F2633FEF6C81600A80326F26C008288292127
A00998A0BEEE988F2EA2C5FBFB84342A6EC01BDAE827B0D0130E24400102000240004880020400
048000000000000000'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-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino
]acetic 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-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]amino]
acetic 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-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]
acetic 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-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]
acetic 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-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino
]ethanoic 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-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino
]acetic 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/C18H16ClN3O4/c1-25-14-7-12-13(8-15(14)26-2)21-17(
10-3-5-11(19)6-4-10)22-18(12)20-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,20,21,2
2)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FPXSMGRJPBPCDT-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 { 37, 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 "373.0829337"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H16ClN3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "373.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NCC(=O)O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NCC(=O)O)OC"
      },
      {
        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 { 936, 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 "373.0829337"
      }
    },
    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
    }
  }
}