PC-Compounds ::= {
  {
    id {
      id cid 69560435
    },
    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
      },
      element {
        s,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        10,
        13,
        5,
        7,
        26,
        6,
        15,
        12,
        15,
        6,
        9,
        23,
        10,
        8,
        24,
        25,
        11,
        27,
        28,
        11,
        29,
        12,
        30,
        14,
        14,
        16,
        31,
        17,
        18,
        19,
        32,
        33,
        34,
        20,
        35,
        21,
        36,
        22,
        37,
        22,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 6,
        bottom 9,
        below 23,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 55443, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 61279, 10, -4 },
              { 55443, 10, -4 },
              { 2866, 10, -3 },
              { 71279, 10, -4 },
              { 2, 10, 0 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 91279, 10, -4 },
              { 4269, 10, -3 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 5135, 10, -3 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 23291, 10, -4 },
              { 23291, 10, -4 },
              { 57369, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 73179, 10, -4 },
              { 73179, 10, -4 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 97479, 10, -4 }
            },
            y {
              { 6953, 10, -4 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -2, 10, 0 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { 23047, 10, -4 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { 25, 10, -1 },
              { 2366, 10, -3 },
              { 634, 10, -3 },
              { 2366, 10, -3 },
              { 634, 10, -3 },
              { 15, 10, -1 },
              { -19, 10, -2 },
              { -25826, 10, -4 },
              { -18923, 10, -4 },
              { -69, 10, -2 },
              { -2975, 10, -3 },
              { -2975, 10, -3 },
              { -69, 10, -2 },
              { -231, 10, -2 },
              { 2894, 10, -3 },
              { 30369, 10, -4 },
              { 281, 10, -2 },
              { 19631, 10, -4 },
              { 2903, 10, -3 },
              { 97, 10, -3 },
              { 2903, 10, -3 },
              { 97, 10, -3 },
              { 15, 10, -1 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                4,
                4,
                5,
                6,
                10,
                12,
                13,
                16,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                10,
                13,
                6,
                15,
                12,
                15,
                6,
                10,
                12,
                14,
                14,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 407, 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 4
      },
      {
        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 1
      },
      {
        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 2
      },
      {
        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 '00000371E07B00004000000000000000000000000001200000003C40
8000000000005801FC00001C04100000000C28C15F0433D1B6C81008A4032662640083A0A9210A
B04998BC386498886822E0D9D194240C689002E8C8271080C00E00000000000000000000000000
000000000000000000'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-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno
[3,2-d]pyrimidine"
      },
      {
        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-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno
[3,2-d]pyrimidine"
      },
      {
        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-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno
[3,2-d]pyrimidine"
      },
      {
        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-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno
[3,2-d]pyrimidine"
      },
      {
        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-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno
[3,2-d]pyrimidine"
      },
      {
        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-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno
[3,2-d]pyrimidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H17N3S/c1-12-20-15-11-16(13-7-3-2-4-8-13)22-18
(15)17(21-12)14-9-5-6-10-19-14/h2-5,7-9,11,14,19H,6,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZSDJTWDICBAUIL-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 { 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 "307.11431873"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H17N3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "307.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC2=C(C(=N1)C3C=CCCN3)SC(=C2)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC2=C(C(=N1)C3C=CCCN3)SC(=C2)C4=CC=CC=C4"
      },
      {
        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 { 66, 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 "307.11431873"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}