78386
  -OEChem-10051719553D

 21 21  0     0  0  0  0  0  0999 V2000
    1.4185   -1.0680   -1.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.7011    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.1596   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.6807    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.2714   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.4993    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    0.4839   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.8641    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.4555    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.1547    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.2605   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    2.3513    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358    2.2577   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.7285   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    2.1857   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.0576    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.8768    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    1.8164    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -0.0803    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -2.1720   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -2.3170    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02434

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$