Mrv1909 12161914512D          

 10  9  0  0  0  0            999 V2000
    2.8512   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.2085    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    0.2035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12422

> <DATABASE_NAME>
drugbank

> <SMILES>
C[S@@](=O)CCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1

> <INCHI_KEY>
SUVMJBTUFCVSAD-SNVBAGLBSA-N

> <FORMULA>
C6H11NOS2

> <MOLECULAR_WEIGHT>
177.28

> <EXACT_MASS>
177.028206326

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.37553626168184e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.119323059465586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-4-[(R)-methanesulfinyl]butane

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.21977109100000025

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8677939234443838

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
49.5677

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12422

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sulforaphane

> <SYNONYMS>
(-)-sulforaphane; (R)-sulforaphane; 4-methylsulfinylbutyl isothiocyanate

$$$$