Mrv2304 06262319362D          

 11 12  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17936

> <DATABASE_NAME>
drugbank

> <SMILES>
S=C1NC(=S)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NS2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)

> <INCHI_KEY>
CMTSCLKCQBPLSH-UHFFFAOYSA-N

> <FORMULA>
C8H5NS2

> <MOLECULAR_WEIGHT>
179.26

> <EXACT_MASS>
178.986341513

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.914970607321898e-15

> <JCHEM_AVERAGE_POLARIZABILITY>
18.350396676542303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-isoindole-1,3-dithione

> <JCHEM_LOGP>
2.4731622069999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.308479075007037

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.29660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2H-isoindole-1,3-dithione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB17936

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Isoindolin-1,3-Dithione

> <SYNONYMS>
1h-isoindole-1,3(2h)-dithione; Dithiophthalimide; Phthalimide, dithio-

$$$$