PC-Compounds ::= {
  {
    id {
      id cid 6761
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        24,
        18,
        19,
        15,
        10,
        11,
        12,
        14,
        16,
        17,
        15,
        43,
        44,
        8,
        9,
        15,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        13,
        37,
        38,
        14,
        39,
        40,
        41,
        42,
        18,
        20,
        19,
        21,
        22,
        23,
        24,
        45,
        25,
        46,
        26,
        47,
        27,
        48,
        26,
        27,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 107263, 10, -4 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 89561, 10, -4 },
              { 54362, 10, -4 },
              { 89561, 10, -4 },
              { 54362, 10, -4 },
              { 98622, 10, -4 },
              { 45301, 10, -4 },
              { 98622, 10, -4 },
              { 45301, 10, -4 },
              { 3732, 10, -3 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 69407, 10, -4 },
              { 65422, 10, -4 },
              { 57196, 10, -4 },
              { 61181, 10, -4 },
              { 78067, 10, -4 },
              { 74082, 10, -4 },
              { 23291, 10, -4 },
              { 3403, 10, -3 },
              { 8949, 10, -3 },
              { 54434, 10, -4 },
              { 8949, 10, -3 },
              { 54434, 10, -4 },
              { 39944, 10, -4 },
              { 103979, 10, -4 },
              { 39944, 10, -4 }
            },
            y {
              { -18635, 10, -4 },
              { -38877, 10, -4 },
              { 21123, 10, -4 },
              { 11123, 10, -4 },
              { -18877, 10, -4 },
              { 36123, 10, -4 },
              { 21123, 10, -4 },
              { 26123, 10, -4 },
              { 11123, 10, -4 },
              { 21123, 10, -4 },
              { 6123, 10, -4 },
              { 6123, 10, -4 },
              { -3877, 10, -4 },
              { -8877, 10, -4 },
              { 26123, 10, -4 },
              { -23877, 10, -4 },
              { -23877, 10, -4 },
              { -33877, 10, -4 },
              { -33877, 10, -4 },
              { -1853, 10, -3 },
              { -1853, 10, -3 },
              { -39223, 10, -4 },
              { -39223, 10, -4 },
              { -23668, 10, -4 },
              { -23668, 10, -4 },
              { -34085, 10, -4 },
              { -34085, 10, -4 },
              { 27323, 10, -4 },
              { 30873, 10, -4 },
              { 30873, 10, -4 },
              { 122, 10, -2 },
              { 5297, 10, -4 },
              { 20047, 10, -4 },
              { 26949, 10, -4 },
              { 1374, 10, -4 },
              { 1374, 10, -4 },
              { 5047, 10, -4 },
              { 11949, 10, -4 },
              { -28, 10, -2 },
              { -9703, 10, -4 },
              { -9953, 10, -4 },
              { -3051, 10, -4 },
              { 39223, 10, -4 },
              { 39223, 10, -4 },
              { -1233, 10, -3 },
              { -1233, 10, -3 },
              { -45423, 10, -4 },
              { -45423, 10, -4 },
              { -20548, 10, -4 },
              { -37206, 10, -4 },
              { -37206, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                16,
                17,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                18,
                20,
                19,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                26,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 514, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 5
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07B20004400000000000000000000000000000000003C78
81000000000000B14000001E06100000000D0AC1D02430C183400008880025525000820000210F
1008881D086688082072E1D391842008609000E8C8071400000A00020000020001000004000004
000200000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carbo
xamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[3-(2-chloro-10-phenothiazinyl)propyl]-4-piperidinecarbo
xamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carbo
xamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carbo
xamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[3-(2-chloranylphenothiazin-10-yl)propyl]piperidine-4-ca
rboxamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[3-(2-chlorophenothiazin-10-yl)propyl]isonipecotamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5
-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,
23,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OSJJYEUEJRVVOD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 44, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "401.1328613"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H24ClN3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "402.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1C(=O)N)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1C(=O)N)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 749, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "401.1328613"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}