PC-Compounds ::= {
  {
    id {
      id cid 70955280
    },
    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
      },
      element {
        o,
        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
      },
      charge {
        {
          aid 6,
          value 1
        },
        {
          aid 7,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21
      },
      aid2 {
        12,
        14,
        13,
        20,
        11,
        21,
        40,
        6,
        13,
        7,
        10,
        11,
        22,
        23,
        11,
        15,
        16,
        18,
        24,
        25,
        13,
        26,
        27,
        28,
        15,
        17,
        29,
        19,
        30,
        19,
        31,
        32,
        33,
        34,
        35,
        21,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 2,
        top 5,
        bottom 12,
        below 28,
        parity any,
        type tetrahedral
      },
      planar {
        left 5,
        ltop -1,
        lbottom 13,
        right 6,
        rtop -1,
        rbottom 7,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 78501, 10, -4 },
              { 74516, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 5135, 10, -3 },
              { 57932, 10, -4 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 92382, 10, -4 },
              { 94651, 10, -4 },
              { 86182, 10, -4 },
              { 85991, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { 6, 10, -2 },
              { -244, 10, -2 },
              { 356, 10, -2 },
              { -444, 10, -2 },
              { -94, 10, -2 },
              { -144, 10, -2 },
              { -194, 10, -2 },
              { 356, 10, -2 },
              { 206, 10, -2 },
              { 456, 10, -2 },
              { 306, 10, -2 },
              { -94, 10, -2 },
              { -144, 10, -2 },
              { 56, 10, -2 },
              { 156, 10, -2 },
              { 156, 10, -2 },
              { 6, 10, -2 },
              { 506, 10, -2 },
              { 56, 10, -2 },
              { -294, 10, -2 },
              { -394, 10, -2 },
              { 29774, 10, -4 },
              { 36677, 10, -4 },
              { 51426, 10, -4 },
              { 44523, 10, -4 },
              { -15226, 10, -4 },
              { -8323, 10, -4 },
              { -175, 10, -2 },
              { 187, 10, -2 },
              { 187, 10, -2 },
              { -56, 10, -2 },
              { 45231, 10, -4 },
              { 537, 10, -2 },
              { 55969, 10, -4 },
              { 25, 10, -2 },
              { -23574, 10, -4 },
              { -30477, 10, -4 },
              { -45226, 10, -4 },
              { -38323, 10, -4 },
              { -506, 10, -2 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                9,
                9,
                13,
                14,
                14,
                16,
                17
              },
              aid2 {
                6,
                15,
                16,
                12,
                15,
                17,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 358, 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 6
      },
      {
        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 10
      },
      {
        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 '00000371E07338000000000000000000000000000000000000003000
00000000000000010000001E00080800000C04E198063206800006008A02A05200000208002420
000888010608C80F363284351A8B3920A4C0110BA9878AC8B08E00000100000000000000020000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        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 "1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]-1-butanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-azido-2-(2-hydroxyethyloxy)ethoxy]phenyl]butan-1-o
ne"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H19N3O4/c1-2-4-13(19)11-5-3-6-12(9-11)21-10-14
(16-17-15)20-8-7-18/h3,5-6,9,14,18H,2,4,7-8,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LTADOTCKRBOPEH-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 { 26, 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 "293.13755610"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H19N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "293.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC(=O)C1=CC(=CC=C1)OCC(N=[N+]=[N-])OCCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC(=O)C1=CC(=CC=C1)OCC(N=[N+]=[N-])OCCO"
      },
      {
        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 { 701, 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 "293.13755610"
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}