PC-Compounds ::= {
  {
    id {
      id cid 59959429
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        10,
        3,
        8,
        16,
        30,
        13,
        35,
        36,
        6,
        10,
        11,
        9,
        12,
        8,
        9,
        15,
        10,
        23,
        13,
        24,
        14,
        25,
        14,
        26,
        27,
        28,
        29,
        18,
        19,
        18,
        20,
        22,
        31,
        21,
        32,
        21,
        33,
        34,
        37,
        38,
        39
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 2,
        ltop -1,
        lbottom 3,
        right 8,
        rtop 7,
        rbottom 10,
        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
        },
        conformers {
          {
            x {
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 115923, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 98222, 10, -4 },
              { 98222, 10, -4 },
              { 107282, 10, -4 },
              { 107282, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 9815, 10, -3 },
              { 9815, 10, -3 },
              { 112639, 10, -4 },
              { 66401, 10, -4 },
              { 57932, 10, -4 },
              { 60201, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 3732, 10, -3 },
              { 121304, 10, -4 },
              { 115899, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { -12673, 10, -4 },
              { -2673, 10, -4 },
              { 2327, 10, -4 },
              { -2915, 10, -4 },
              { 2327, 10, -4 },
              { 12327, 10, -4 },
              { 12327, 10, -4 },
              { 2327, 10, -4 },
              { 17327, 10, -4 },
              { -2673, 10, -4 },
              { -302, 10, -3 },
              { 17673, 10, -4 },
              { 2119, 10, -4 },
              { 12535, 10, -4 },
              { 17327, 10, -4 },
              { -2673, 10, -4 },
              { -2673, 10, -4 },
              { 2327, 10, -4 },
              { -12673, 10, -4 },
              { -12673, 10, -4 },
              { -17673, 10, -4 },
              { 2327, 10, -4 },
              { 23527, 10, -4 },
              { -922, 10, -3 },
              { 23873, 10, -4 },
              { 15656, 10, -4 },
              { 22696, 10, -4 },
              { 20427, 10, -4 },
              { 11957, 10, -4 },
              { 8527, 10, -4 },
              { 8527, 10, -4 },
              { -15773, 10, -4 },
              { -15773, 10, -4 },
              { -23873, 10, -4 },
              { 164, 10, -4 },
              { -9115, 10, -4 },
              { 7696, 10, -4 },
              { 5427, 10, -4 },
              { -3043, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                5,
                5,
                6,
                11,
                12,
                13,
                16,
                16,
                17,
                17,
                19,
                20
              },
              aid2 {
                8,
                6,
                11,
                12,
                13,
                14,
                14,
                18,
                19,
                18,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 497, 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 2
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003060
80000000000000814000001E00180000000C0C81980032C080620000A803A47240009204002402
001888012064D808203280959180210060980008C9871C88C08E88000040001000001000008000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-amino-3-methyl-2-(m-tolylhydrazono)naphthalen-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 "7-amino-3-methyl-2-[(3-methylphenyl)hydrazinylidene]-1-nap
hthalenone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-amino-3-methyl-2-[(3-methylphenyl)hydrazinylidene]naphth
alen-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 "7-amino-3-methyl-2-[(3-methylphenyl)hydrazinylidene]naphth
alen-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 "7-azanyl-3-methyl-2-[(3-methylphenyl)hydrazinylidene]napht
halen-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-amino-3-methyl-2-(m-tolylhydrazono)naphthalen-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/C18H17N3O/c1-11-4-3-5-15(8-11)20-21-17-12(2)9-13-
6-7-14(19)10-16(13)18(17)22/h3-10,20H,19H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "HMPQTEHTUGPYNP-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 { 37, 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 "291.137162174"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H17N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "291.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=CC=C1)NN=C2C(=CC3=C(C2=O)C=C(C=C3)N)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=CC=C1)NN=C2C(=CC3=C(C2=O)C=C(C=C3)N)C"
      },
      {
        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 { 675, 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 "291.137162174"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}