PC-Compounds ::= {
  {
    id {
      id cid 23724142
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        single,
        single,
        single,
        single,
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      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
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        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 118545, 10, -4 },
              { 88762, 10, -4 },
              { 111439, 10, -4 },
              { 107782, 10, -4 },
              { 3732, 10, -3 },
              { 72764, 10, -4 },
              { 72764, 10, -4 },
              { 1036, 10, -2 },
              { 104532, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 786, 10, -2 },
              { 7587, 10, -3 },
              { 54641, 10, -4 },
              { 886, 10, -2 },
              { 85655, 10, -4 },
              { 936, 10, -2 },
              { 98547, 10, -4 },
              { 1086, 10, -2 },
              { 101653, 10, -4 },
              { 111964, 10, -4 },
              { 120624, 10, -4 },
              { 110918, 10, -4 },
              { 101783, 10, -4 },
              { 119009, 10, -4 },
              { 100738, 10, -4 },
              { 117963, 10, -4 },
              { 108828, 10, -4 },
              { 115873, 10, -4 },
              { 43426, 10, -4 },
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              { 120889, 10, -4 },
              { 119517, 10, -4 }
            },
            y {
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              { -2239, 10, -4 },
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              { -47901, 10, -4 },
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              { 33508, 10, -4 },
              { -1118, 10, -4 },
              { 17202, 10, -4 },
              { 21187, 10, -4 },
              { 285, 10, -2 },
              { 33823, 10, -4 },
              { 4301, 10, -4 },
              { 316, 10, -4 },
              { 11791, 10, -4 },
              { 40067, 10, -4 },
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              { 63724, 10, -4 },
              { -28434, 10, -4 },
              { -31367, 10, -4 },
              { -44545, 10, -4 },
              { -47478, 10, -4 },
              { -6874, 10, -3 },
              { -67369, 10, -4 },
              { -58708, 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
              },
              aid1 {
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                10,
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              },
              aid2 {
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                31,
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                34,
                35,
                36,
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              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 699, 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 "2021.05.07"
        },
        value ival 8
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 12
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371F07BB000440000000000000000000000000162C000003C60
8000000000005801FC00001E06100800000C0EE5DF26B3D7B7CC1608A4032662640082F8AD613F
B909D8B43E7E988F7EA2E5FBDBD734286CD013DBE82790D0830E2000C00006000030400180000C
000060000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)thiazol-2-yl]amin
o]ethyl]-6-(1-piperidyl)benzimidazol-1-yl]ethoxy]ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)-2-thiazolyl]amin
o]ethyl]-6-(1-piperidinyl)-1-benzimidazolyl]ethoxy]ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl
]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl
]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[5-chloranyl-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2
-yl]amino]ethyl]-6-piperidin-1-yl-benzimidazol-1-yl]ethoxy]ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)thiazol-2-yl]amin
o]ethyl]-6-piperidino-benzimidazol-1-yl]ethoxy]ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C28H34ClN5O3S/c1-36-21-7-5-20(6-8-21)24-19-38-28(
32-24)30-10-9-27-31-23-17-22(29)25(33-11-3-2-4-12-33)18-26(23)34(27)13-15-37-1
6-14-35/h5-8,17-19,35H,2-4,9-16H2,1H3,(H,30,32)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QERBKRCAUFRVFX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 51, 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 "555.2070888"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C28H34ClN5O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "556.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NCCC3=NC4=CC(=C(C=C4N3CCOCCO)N5C
CCCC5)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NCCC3=NC4=CC(=C(C=C4N3CCOCCO)N5C
CCCC5)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 113, 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 "555.2070888"
      }
    },
    count {
      heavy-atom 38,
      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
    }
  }
}