4TB
  Mrv0541 02231216122D          

 11 11  0  0  0  0            999 V2000
   -1.5757    0.3251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    0.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02434

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)

> <INCHI_KEY>
VYTXLSQVYGNWLV-UHFFFAOYSA-N

> <FORMULA>
C8H10O2S

> <MOLECULAR_WEIGHT>
170.229

> <EXACT_MASS>
170.040150254

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9913587464877393

> <JCHEM_AVERAGE_POLARIZABILITY>
17.657053002311052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(thiophen-2-yl)butanoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.413012808333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.940345903805952

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02434

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Thienyl)Butyric Acid

$$$$