440717
  -OEChem-10051719503D

 14 13  0     0  0  0  0  0  0999 V2000
   -1.8969   -0.0285   -0.0067 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    1.3200    0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.8206    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.6043   -1.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -1.4669    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.6983    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.4964    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.7505   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.2509   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.3026   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    1.3809    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    1.3551   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    1.7579    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.3733    0.0387 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  8  1  0  0  0  0
  2 13  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(=O)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)

> <INCHI_KEY>
BUTHMSUEBYPMKJ-UHFFFAOYSA-N

> <FORMULA>
C3H4O6S

> <MOLECULAR_WEIGHT>
168.125

> <EXACT_MASS>
167.97285855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999884810430215

> <JCHEM_AVERAGE_POLARIZABILITY>
12.46290141319703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-0.7366029399999999

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.061448891817898

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7581956511875607

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
28.3335

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$