PC-Compounds ::= {
  {
    id {
      id cid 70356986
    },
    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
      },
      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,
        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,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23
      },
      aid2 {
        46,
        12,
        13,
        24,
        7,
        9,
        10,
        8,
        19,
        20,
        24,
        44,
        45,
        8,
        11,
        25,
        26,
        27,
        12,
        14,
        13,
        15,
        28,
        29,
        30,
        16,
        18,
        17,
        31,
        22,
        32,
        21,
        33,
        21,
        24,
        23,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        23,
        42,
        43
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 11,
        below 25,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 35678, 10, -4 },
              { 32018, 10, -4 },
              { 6728, 10, -3 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 75998, 10, -4 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 40678, 10, -4 },
              { 23358, 10, -4 },
              { 49617, 10, -4 },
              { 14418, 10, -4 },
              { 49617, 10, -4 },
              { 58678, 10, -4 },
              { 14418, 10, -4 },
              { 14697, 10, -4 },
              { 32018, 10, -4 },
              { 58678, 10, -4 },
              { 5357, 10, -4 },
              { 5357, 10, -4 },
              { 67319, 10, -4 },
              { 37387, 10, -4 },
              { 17252, 10, -4 },
              { 21237, 10, -4 },
              { 43778, 10, -4 },
              { 46047, 10, -4 },
              { 37578, 10, -4 },
              { 49546, 10, -4 },
              { 1449, 10, -3 },
              { 49546, 10, -4 },
              { 1449, 10, -3 },
              { 17797, 10, -4 },
              { 9328, 10, -4 },
              { 11597, 10, -4 },
              { 35118, 10, -4 },
              { 37387, 10, -4 },
              { 28918, 10, -4 },
              { 64035, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 81356, 10, -4 },
              { 76022, 10, -4 },
              { 45678, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 31962, 10, -4 },
              { 62204, 10, -4 },
              { 51962, 10, -4 },
              { 76962, 10, -4 },
              { 47237, 10, -4 },
              { 61962, 10, -4 },
              { 66962, 10, -4 },
              { 46962, 10, -4 },
              { 46962, 10, -4 },
              { 66962, 10, -4 },
              { 36962, 10, -4 },
              { 36962, 10, -4 },
              { 52309, 10, -4 },
              { 52309, 10, -4 },
              { 31616, 10, -4 },
              { 47171, 10, -4 },
              { 31616, 10, -4 },
              { 81962, 10, -4 },
              { 81962, 10, -4 },
              { 36754, 10, -4 },
              { 47171, 10, -4 },
              { 36754, 10, -4 },
              { 52204, 10, -4 },
              { 58863, 10, -4 },
              { 68039, 10, -4 },
              { 61136, 10, -4 },
              { 61593, 10, -4 },
              { 70062, 10, -4 },
              { 72332, 10, -4 },
              { 58509, 10, -4 },
              { 58509, 10, -4 },
              { 25416, 10, -4 },
              { 25416, 10, -4 },
              { 87332, 10, -4 },
              { 85062, 10, -4 },
              { 76593, 10, -4 },
              { 76593, 10, -4 },
              { 85062, 10, -4 },
              { 87332, 10, -4 },
              { 33634, 10, -4 },
              { 50291, 10, -4 },
              { 33634, 10, -4 },
              { 50358, 10, -4 },
              { 41038, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                9,
                9,
                10,
                10,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                22
              },
              aid2 {
                11,
                12,
                14,
                13,
                15,
                16,
                18,
                17,
                22,
                21,
                21,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 431, 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 4
      },
      {
        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 4
      },
      {
        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 '00000371E07B20004400000000000000000000000000000000003C60
80000000000000B14000001E04100000000C28C1D80432C183400008880225525000820000250A
1008881D0864C8086072E09591942108608000E8C9871C88008E10000040000001002000008000
000200000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carbo
xamide;hydrochloride"
      },
      {
        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 "10-[1-(dimethylamino)propan-2-yl]-2-phenothiazinecarboxami
de;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxami
de;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxami
de;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxami
de;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carbo
xamide;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H21N3OS.ClH/c1-12(11-20(2)3)21-14-6-4-5-7-16(1
4)23-17-9-8-13(18(19)22)10-15(17)21;/h4-10,12H,11H2,1-3H3,(H2,19,22);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "NEUYFJUWJCWJFN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "363.1172112"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H22ClN3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "363.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=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 "CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=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 { 749, 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 "363.1172112"
      }
    },
    count {
      heavy-atom 24,
      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 2,
      tautomers -1
    }
  }
}