Mrv2104 01122321432D          

  7  7  0  0  0  0            999 V2000
    0.6922    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    2.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.7188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  3  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003040

> <DATABASE_NAME>
phytohub

> <SMILES>
N#CCCC1CS1

> <INCHI_IDENTIFIER>
InChI=1/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2

> <INCHI_KEY>
ZAGXORSINWAUSP-UHFFFAOYNA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.18

> <EXACT_MASS>
113.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.089274120694412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(thiiran-2-yl)propanenitrile

> <JCHEM_LOGP>
0.6282326616666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
31.489800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(thiiran-2-yl)propanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$