PC-Compounds ::= {
  {
    id {
      id cid 51326485
    },
    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 {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        19,
        46,
        7,
        8,
        10,
        14,
        23,
        5,
        6,
        9,
        25,
        7,
        26,
        27,
        8,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        13,
        11,
        34,
        35,
        14,
        15,
        16,
        36,
        17,
        37,
        18,
        20,
        38,
        19,
        39,
        19,
        40,
        21,
        22,
        21,
        41,
        42,
        24,
        43,
        24,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 98222, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 98222, 10, -4 },
              { 107282, 10, -4 },
              { 107282, 10, -4 },
              { 54641, 10, -4 },
              { 59316, 10, -4 },
              { 67287, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 66592, 10, -4 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 66592, 10, -4 },
              { 80622, 10, -4 },
              { 9815, 10, -3 },
              { 112639, 10, -4 },
              { 112639, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -29573, 10, -4 },
              { 427, 10, -4 },
              { 1508, 10, -3 },
              { -9573, 10, -4 },
              { -14573, 10, -4 },
              { 427, 10, -4 },
              { -9573, 10, -4 },
              { 5427, 10, -4 },
              { -14573, 10, -4 },
              { 5427, 10, -4 },
              { 15427, 10, -4 },
              { -24573, 10, -4 },
              { -9573, 10, -4 },
              { 20427, 10, -4 },
              { 20427, 10, -4 },
              { -29573, 10, -4 },
              { -14573, 10, -4 },
              { 30427, 10, -4 },
              { -24573, 10, -4 },
              { 30427, 10, -4 },
              { 35427, 10, -4 },
              { 35773, 10, -4 },
              { 20218, 10, -4 },
              { 30635, 10, -4 },
              { -15773, 10, -4 },
              { -19323, 10, -4 },
              { -19323, 10, -4 },
              { 6253, 10, -4 },
              { -65, 10, -3 },
              { -15399, 10, -4 },
              { -8497, 10, -4 },
              { 10176, 10, -4 },
              { 10176, 10, -4 },
              { -399, 10, -4 },
              { 6503, 10, -4 },
              { -27673, 10, -4 },
              { -3373, 10, -4 },
              { 17327, 10, -4 },
              { -35773, 10, -4 },
              { -11473, 10, -4 },
              { 33527, 10, -4 },
              { 41627, 10, -4 },
              { 41973, 10, -4 },
              { 17098, 10, -4 },
              { 33756, 10, -4 },
              { -35773, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                9,
                9,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                18,
                20,
                22,
                23
              },
              aid2 {
                14,
                23,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                20,
                19,
                19,
                21,
                22,
                21,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 385, 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 3
      },
      {
        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 1
      },
      {
        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 3
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003C78
81000000000000B1F400001E00000800000D0CC19E043CC6F3081200A003346744008280203122
2008D8203E6C980826E2C2D19384700864C011C8D80790C0F00EA0000200000200004000040000
040000000000000000'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-[1-(8-quinolylmethyl)-4-piperidyl]phenol"
      },
      {
        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-[1-(8-quinolinylmethyl)-4-piperidinyl]phenol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-(quinolin-8-ylmethyl)piperidin-4-yl]phenol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-(quinolin-8-ylmethyl)piperidin-4-yl]phenol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-(quinolin-8-ylmethyl)piperidin-4-yl]phenol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-(8-quinolylmethyl)-4-piperidyl]phenol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H22N2O/c24-20-8-6-16(7-9-20)17-10-13-23(14-11-
17)15-19-4-1-3-18-5-2-12-22-21(18)19/h1-9,12,17,24H,10-11,13-15H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LICJTOYUCDXVSY-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 "318.173213330"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H22N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "318.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCC1C2=CC=C(C=C2)O)CC3=CC=CC4=C3N=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCC1C2=CC=C(C=C2)O)CC3=CC=CC4=C3N=CC=C4"
      },
      {
        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 { 364, 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 "318.173213330"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}