74426
  -OEChem-09031812363D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0796   -0.0034    0.1995 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.0100   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.1314   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    1.1914    1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -1.3108    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -0.0049   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.2056   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -1.2102   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.2108    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.2051    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.0054    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    2.1484   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.1570   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.1533    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -2.1437    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    0.0094    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.4705   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14667

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

> <INCHI_KEY>
CTYRPMDGLDAWRQ-UHFFFAOYSA-N

> <FORMULA>
C6H6O4S

> <MOLECULAR_WEIGHT>
174.174

> <EXACT_MASS>
173.99867937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.0326808114296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenyloxidanesulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
1.194367148

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.225815209389176

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
38.0307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylsulfate

> <JCHEM_VEBER_RULE>
0

$$$$