PC-Compounds ::= {
  {
    id {
      id cid 68835590
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      element {
        cl,
        f,
        o,
        o,
        n,
        n,
        n,
        n,
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        c,
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        c,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        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,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        36,
        38,
        39
      },
      aid2 {
        27,
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        21,
        22,
        16,
        12,
        14,
        46,
        15,
        19,
        18,
        29,
        57,
        16,
        58,
        59,
        29,
        39,
        38,
        39,
        12,
        13,
        40,
        41,
        42,
        43,
        16,
        44,
        45,
        15,
        47,
        48,
        17,
        20,
        49,
        25,
        26,
        24,
        35,
        24,
        52,
        23,
        50,
        51,
        27,
        28,
        30,
        31,
        53,
        27,
        54,
        28,
        55,
        56,
        32,
        33,
        60,
        34,
        61,
        37,
        38,
        36,
        36,
        62,
        37,
        63,
        64,
        65
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        triple,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 106603, 10, -4 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 52087, 10, -4 },
              { 48101, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 40611, 10, -4 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 40611, 10, -4 },
              { 95388, 10, -4 },
              { 91403, 10, -4 },
              { 40611, 10, -4 },
              { 54641, 10, -4 },
              { 66592, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 75252, 10, -4 },
              { 23291, 10, -4 },
              { 3403, 10, -3 },
              { 103312, 10, -4 },
              { 75252, 10, -4 },
              { 75252, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 111972, 10, -4 }
            },
            y {
              { -4405, 10, -3 },
              { -8905, 10, -3 },
              { -5405, 10, -3 },
              { 7095, 10, -3 },
              { 4595, 10, -3 },
              { 2595, 10, -3 },
              { -1405, 10, -3 },
              { 8595, 10, -3 },
              { -1405, 10, -3 },
              { 95, 10, -3 },
              { 6095, 10, -3 },
              { 5595, 10, -3 },
              { 7095, 10, -3 },
              { 4095, 10, -3 },
              { 3095, 10, -3 },
              { 7595, 10, -3 },
              { 2595, 10, -3 },
              { -2405, 10, -3 },
              { 1595, 10, -3 },
              { 1595, 10, -3 },
              { -5905, 10, -3 },
              { -4405, 10, -3 },
              { -6905, 10, -3 },
              { 1095, 10, -3 },
              { -2905, 10, -3 },
              { -2905, 10, -3 },
              { -3905, 10, -3 },
              { -3905, 10, -3 },
              { -905, 10, -3 },
              { -7405, 10, -3 },
              { -7405, 10, -3 },
              { 95, 10, -3 },
              { -8405, 10, -3 },
              { -8405, 10, -3 },
              { 1095, 10, -3 },
              { -8905, 10, -3 },
              { 595, 10, -3 },
              { 595, 10, -3 },
              { -905, 10, -3 },
              { 62027, 10, -4 },
              { 55124, 10, -4 },
              { 54873, 10, -4 },
              { 61776, 10, -4 },
              { 69873, 10, -4 },
              { 76776, 10, -4 },
              { 4285, 10, -3 },
              { 39873, 10, -4 },
              { 46776, 10, -4 },
              { 2905, 10, -3 },
              { -60127, 10, -4 },
              { -53224, 10, -4 },
              { 1285, 10, -3 },
              { 475, 10, -3 },
              { -2595, 10, -3 },
              { -2595, 10, -3 },
              { -4215, 10, -3 },
              { -1095, 10, -3 },
              { 8905, 10, -3 },
              { 8905, 10, -3 },
              { -7095, 10, -3 },
              { -7095, 10, -3 },
              { -8715, 10, -3 },
              { -9525, 10, -3 },
              { 1215, 10, -3 },
              { -1215, 10, -3 }
            },
            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,
                aromatic
              },
              aid1 {
                6,
                6,
                9,
                9,
                10,
                10,
                15,
                17,
                18,
                18,
                19,
                20,
                22,
                22,
                23,
                23,
                25,
                26,
                29,
                30,
                31,
                32,
                33,
                34
              },
              aid2 {
                15,
                19,
                29,
                39,
                38,
                39,
                17,
                20,
                25,
                26,
                24,
                24,
                27,
                28,
                30,
                31,
                27,
                28,
                32,
                33,
                34,
                38,
                36,
                36
              }
            }
          }
        }
      }
    },
    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 { 824, 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 8
      },
      {
        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 3
      },
      {
        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 13
      },
      {
        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 '00000371E07BB1000400000000000000000000000000000000003C78
8100000000000001F400001F02100000000C0EE19E2E3DF696C81400E813377774088288293127
E009D8A13E6F988C6EF3C5FBDB963C28ECD013C8E827B4C0200E00400000020008000080000004
001000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]p
yrimidin-5-yl]ethynyl]-2-pyridyl]methylamino]butanamide"
      },
      {
        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 "4-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-
5-pyrimidinyl]ethynyl]-2-pyridinyl]methylamino]butanamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]p
yrimidin-5-yl]ethynyl]pyridin-2-yl]methylamino]butanamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]p
yrimidin-5-yl]ethynyl]pyridin-2-yl]methylamino]butanamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[6-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]pheny
l]amino]pyrimidin-5-yl]ethynyl]pyridin-2-yl]methylamino]butanamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[6-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimi
din-5-yl]ethynyl]-2-pyridyl]methylamino]butyramide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C29H26ClFN6O2/c30-26-15-24(11-12-27(26)39-18-20-4
-1-5-22(31)14-20)37-29-21(16-34-19-35-29)9-10-23-6-2-7-25(36-23)17-33-13-3-8-2
8(32)38/h1-2,4-7,11-12,14-16,19,33H,3,8,13,17-18H2,(H2,32,38)(H,34,35,37)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "TVIWCDNXFIXHHI-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 { 39, 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 "544.1789799"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C29H26ClFN6O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "545.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C#CC4=CC=CC(=N
4)CNCCCC(=O)N)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C#CC4=CC=CC(=N
4)CNCCCC(=O)N)Cl"
      },
      {
        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 { 115, 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 "544.1789799"
      }
    },
    count {
      heavy-atom 39,
      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
    }
  }
}