7054
  -OEChem-10101305032D

 16 17  0     0  0  0  0  0  0999 V2000
    4.9889    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9906    0.0000 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

$$$$