564920
  -OEChem-10051721203D

 20 20  0     0  0  0  0  0  0999 V2000
    1.7271    0.2778   -0.0248 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -0.7938   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.9776    1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.0014   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.4235   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    0.9287    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.3962   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.3082    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -1.0166    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.3356    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.8449   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.3543    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.7328    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -2.4510   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    2.3609    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.7738    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525    0.6310    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -1.9060   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -1.0231    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    0.7063    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=CS(=O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2

> <INCHI_KEY>
CILDJVVXNMDAGY-UHFFFAOYSA-N

> <FORMULA>
C8H8O3S

> <MOLECULAR_WEIGHT>
184.212

> <EXACT_MASS>
184.019414812

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.253708959253473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl ethene-1-sulfonate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.8078934746666664

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.686255087281001

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
44.94840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$