Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
    1.2788    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005379

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-2-5-3-7-4-6-5/h3-4H,2H2,1H3

> <INCHI_KEY>
CGOVTZGCKPMLMN-UHFFFAOYSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.18

> <EXACT_MASS>
113.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.038205230378729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-1,3-thiazole

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.463944612333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6713887097172266

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
30.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005379

> <GENERIC_NAME>
Ethyl-isothiazole

$$$$