Mrv0541 05061310272D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017791

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3

> <INCHI_KEY>
SGHJUJBYMSVAJY-UHFFFAOYSA-N

> <FORMULA>
C6H11NS

> <MOLECULAR_WEIGHT>
129.223

> <EXACT_MASS>
129.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.452990834155603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanatopentane

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.838117733666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.768786878059903

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
39.8037

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanatopentane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017791

> <GENERIC_NAME>
1-Isothiocyanatopentane

$$$$