9577379
  -OEChem-12161909513D

 21 20  0     1  0  0  0  0  0999 V2000
   -3.1196   -0.5263    0.5207 S   0  0  1  0  0  0  0  0  0  0  0  0
    4.8934   -0.9856    0.2115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.7904   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.1561   -0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    0.4017    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.4566   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.7198   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    1.1272    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    0.2512   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -0.4981   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.3186    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -0.5821   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    2.4367    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    1.5330   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    1.6898    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.7643   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.9312   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.0968    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    1.2382    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -0.3747    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    0.3409   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SUVMJBTUFCVSAD-SNVBAGLBSA-N/SDF?record_type=3d

> <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

$$$$