W29
  Mrv0541 02241214162D          

 15 16  0  0  0  0            999 V2000
   -0.3280    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -1.5391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 13  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08718

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(SC=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3

> <INCHI_KEY>
VXLXQOMDQVQQLA-UHFFFAOYSA-N

> <FORMULA>
C12H12O2S

> <MOLECULAR_WEIGHT>
220.287

> <EXACT_MASS>
220.055800318

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010032902709707777

> <JCHEM_AVERAGE_POLARIZABILITY>
23.368305294073938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-ethylthiophen-2-yl)benzene-1,2-diol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.748478628666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.417726472739684

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.994519028593428

> <JCHEM_PKA_STRONGEST_BASIC>
-6.313219326405671

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
61.6881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-ethylthiophen-2-yl)benzene-1,2-diol

$$$$