Mrv0541 02241220102D          

 12 13  0  0  0  0            999 V2000
   -0.9898    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028847

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2C(C=C1)C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12)

> <INCHI_KEY>
GNUDNAYOODXBQP-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.162

> <EXACT_MASS>
167.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.448320171212927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.0748203006666666

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.884986838795438

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.779344640138312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8564152762289288

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
41.462300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3a,4,5,7a-tetrahydro-2H-isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione

$$$$