Mrv0541 02241216092D          

 14 15  0  0  0  0            999 V2000
   -0.6602    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.1647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    0.4951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    1.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028309

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)C(NC(C)=O)=C2SSC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)

> <INCHI_KEY>
MHMRAFONCSQAIA-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O2S2

> <MOLECULAR_WEIGHT>
228.291

> <EXACT_MASS>
228.00271889

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.952411352473877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}acetamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.5274866153333333

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.501974404604912

> <JCHEM_PKA_STRONGEST_BASIC>
-4.620144100700394

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
60.346500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiolutin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiolutin

> <CAS>
87-11-6

$$$$