7054
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 16 17  0     0  0  0  0  0  0999 V2000
    3.3991    0.7895   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    3.0741    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3888    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -0.4576   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.7439   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    1.8971    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.8240   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.9361    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -2.7333   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.2887   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    1.9241    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -2.1693   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -0.6035    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -3.7925   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -3.0060    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQAAAADAyBmAAwwILAAACIAqVSUACCAAAlAgAIiAGAZMgIIDrAlbGEIYhglADIyccciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
indoline-2,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1H-indole-2,3-dione

> <PUBCHEM_IUPAC_NAME>
1H-indole-2,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indole-2,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isatin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
JXDYKVIHCLTXOP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
147.032028

> <PUBCHEM_MOLECULAR_FORMULA>
C8H5NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
147.1308

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.032028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  5  8
4  8  8
5  9  8
8  10  8
9  11  8

$$$$