Mrv0541 02241219142D          

  9  9  0  0  0  0            999 V2000
   -1.7843    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.8234    0.0000 S   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  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016165

> <DATABASE_NAME>
foodb

> <SMILES>
SCCC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2

> <INCHI_KEY>
QKVWBAMZPUHCMO-UHFFFAOYSA-N

> <FORMULA>
C6H8N2S

> <MOLECULAR_WEIGHT>
140.206

> <EXACT_MASS>
140.040818956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.784860919873719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrazin-2-yl)ethane-1-thiol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3404052173333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.146776250230179

> <JCHEM_PKA_STRONGEST_BASIC>
1.135915109627681

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
38.765899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazineethanethiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016165

> <GENERIC_NAME>
Pyrazineethanethiol

$$$$