PC-Compounds ::= {
  {
    id {
      id cid 739718
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        8,
        5,
        8,
        11,
        6,
        7,
        12,
        31,
        32,
        7,
        10,
        8,
        9,
        13,
        12,
        14,
        15,
        20,
        21,
        22,
        23,
        17,
        16,
        24,
        18,
        25,
        16,
        26,
        27,
        19,
        28,
        19,
        29,
        30
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 29061, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 29061, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 29132, 10, -4 },
              { 4046, 10, -3 },
              { 4666, 10, -3 },
              { 5286, 10, -3 },
              { 29132, 10, -4 },
              { 72641, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 72641, 10, -4 },
              { 86671, 10, -4 },
              { 86671, 10, -4 },
              { 55321, 10, -4 },
              { 49951, 10, -4 }
            },
            y {
              { -156, 10, -2 },
              { -156, 10, -2 },
              { 44, 10, -2 },
              { 194, 10, -2 },
              { -106, 10, -2 },
              { -6, 10, -2 },
              { -6, 10, -2 },
              { -106, 10, -2 },
              { 44, 10, -2 },
              { -15947, 10, -4 },
              { -256, 10, -2 },
              { 144, 10, -2 },
              { 4747, 10, -4 },
              { -6, 10, -2 },
              { -10808, 10, -4 },
              { -392, 10, -4 },
              { 194, 10, -2 },
              { 44, 10, -2 },
              { 144, 10, -2 },
              { -22146, 10, -4 },
              { -256, 10, -2 },
              { -318, 10, -2 },
              { -256, 10, -2 },
              { 10946, 10, -4 },
              { -68, 10, -2 },
              { -13929, 10, -4 },
              { 2729, 10, -4 },
              { 256, 10, -2 },
              { 13, 10, -2 },
              { 175, 10, -2 },
              { 256, 10, -2 },
              { 163, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                5,
                5,
                6,
                7,
                9,
                9,
                10,
                12,
                13,
                14,
                15,
                17,
                18
              },
              aid2 {
                5,
                8,
                6,
                7,
                7,
                10,
                8,
                13,
                12,
                14,
                15,
                17,
                16,
                18,
                16,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2015.09.10"
        },
        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 { 393, 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 1
      },
      {
        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 '00000371C07320000000000000000000000000000000000000003060
80000000000000814000001E00100000000C0881980432C083400000A803257254008200002102
000888012874980860B2C09591942008609600C8C8071C88808E00000000000200200000000000
040040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-aminophenyl)-1-methyl-quinoxalin-2-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 "3-(2-aminophenyl)-1-methyl-2-quinoxalinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-aminophenyl)-1-methylquinoxalin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-aminophenyl)-1-methylquinoxalin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-aminophenyl)-1-methyl-quinoxalin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-aminophenyl)-1-methyl-quinoxalin-2-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/C15H13N3O/c1-18-13-9-5-4-8-12(13)17-14(15(18)19)1
0-6-2-3-7-11(10)16/h2-9H,16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FLJYDNPGZUQOLY-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 { 19, 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 "251.105862047"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H13N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "251.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN1C2=CC=CC=C2N=C(C1=O)C3=CC=CC=C3N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN1C2=CC=CC=C2N=C(C1=O)C3=CC=CC=C3N"
      },
      {
        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 { 587, 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 "251.105862047"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}