PC-Compounds ::= {
  {
    id {
      id cid 4612
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20
      },
      aid2 {
        20,
        41,
        6,
        6,
        7,
        12,
        28,
        10,
        14,
        29,
        17,
        8,
        10,
        21,
        9,
        22,
        23,
        11,
        24,
        25,
        26,
        27,
        12,
        13,
        15,
        16,
        30,
        18,
        19,
        31,
        17,
        32,
        17,
        20,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 10,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 6358, 10, -3 },
              { 89962, 10, -4 },
              { 2866, 10, -3 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 6358, 10, -3 },
              { 81282, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 98602, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 107282, 10, -4 },
              { 98564, 10, -4 },
              { 2866, 10, -3 },
              { 72605, 10, -4 },
              { 7875, 10, -3 },
              { 74732, 10, -4 },
              { 67517, 10, -4 },
              { 59534, 10, -4 },
              { 77278, 10, -4 },
              { 85249, 10, -4 },
              { 63509, 10, -4 },
              { 89985, 10, -4 },
              { 45981, 10, -4 },
              { 98626, 10, -4 },
              { 45981, 10, -4 },
              { 110361, 10, -4 },
              { 112663, 10, -4 },
              { 104203, 10, -4 },
              { 92364, 10, -4 },
              { 9854, 10, -3 },
              { 104764, 10, -4 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { 18604, 10, -4 },
              { -21396, 10, -4 },
              { -6396, 10, -4 },
              { -11742, 10, -4 },
              { -6671, 10, -4 },
              { -11396, 10, -4 },
              { -6604, 10, -4 },
              { 3812, 10, -4 },
              { 8951, 10, -4 },
              { -11637, 10, -4 },
              { 3604, 10, -4 },
              { -6396, 10, -4 },
              { 8604, 10, -4 },
              { -11704, 10, -4 },
              { -11396, 10, -4 },
              { 3604, 10, -4 },
              { -6396, 10, -4 },
              { -6738, 10, -4 },
              { -21704, 10, -4 },
              { 8604, 10, -4 },
              { -12804, 10, -4 },
              { 2751, 10, -4 },
              { 9649, 10, -4 },
              { 13741, 10, -4 },
              { 13649, 10, -4 },
              { -16372, 10, -4 },
              { -16402, 10, -4 },
              { -17942, 10, -4 },
              { -471, 10, -4 },
              { 14804, 10, -4 },
              { -5504, 10, -4 },
              { -17596, 10, -4 },
              { -12119, 10, -4 },
              { -3658, 10, -4 },
              { -1356, 10, -4 },
              { -2168, 10, -3 },
              { -27904, 10, -4 },
              { -21728, 10, -4 },
              { 9681, 10, -4 },
              { 2778, 10, -4 },
              { 21704, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                11,
                11,
                12,
                13,
                15,
                16
              },
              aid2 {
                10,
                12,
                13,
                15,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    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 { 332, 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 5
      },
      {
        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 3
      },
      {
        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 4
      },
      {
        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 '00000371E07330000000000000000000000000000000000000003C40
00000000000000B10000001E00140800000C28E1980632C082D042008102244243008200002102
00208880086C8A087622C0D1D194700866D001C8D80790D0E30E08000200040200001000040008
040000000000000000'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 "[2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquin
olin-6-yl]methanol"
      },
      {
        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 "[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroqu
inolin-6-yl]methanol"
      },
      {
        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 "[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroqu
inolin-6-yl]methanol"
      },
      {
        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 "[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroqu
inolin-6-yl]methanol"
      },
      {
        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 "[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroqu
inolin-6-yl]methanol"
      },
      {
        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 "[2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquin
olin-6-yl]methanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(
19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XCGYUJZMCCFSRP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 22, 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 "279.15829154"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H21N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "279.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO"
      },
      {
        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 { 901, 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 "279.15829154"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}