Mrv1909 07262214532D          

 10 10  0  0  0  0            999 V2000
   -0.7094    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    1.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.5817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16860

> <DATABASE_NAME>
drugbank

> <SMILES>
S=C=NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

> <INCHI_KEY>
MDKCFLQDBWCQCV-UHFFFAOYSA-N

> <FORMULA>
C8H7NS

> <MOLECULAR_WEIGHT>
149.21

> <EXACT_MASS>
149.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1719169802332379e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
16.15908151966589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(isothiocyanatomethyl)benzene

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.794123171333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.33684331500455744

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
45.9417

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naringin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzyl isothiocyanate

> <SYNONYMS>
Benzyl mustard oil

$$$$