17507
  -OEChem-10061700243D

 18 18  0     0  0  0  0  0  0999 V2000
    1.9047   -0.5698   -0.0894 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2509   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.2057    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.6076    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -2.0187   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.2752   -1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.0675   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.2845   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.0394   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -0.6594    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.6647    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.6927    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.0973   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    2.7142    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.9948    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.6726    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    3.1243    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -2.4876   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13529

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)

> <INCHI_KEY>
IKQCSJBQLWJEPU-UHFFFAOYSA-N

> <FORMULA>
C6H6O5S

> <MOLECULAR_WEIGHT>
190.174

> <EXACT_MASS>
189.993593992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0028650021279957

> <JCHEM_AVERAGE_POLARIZABILITY>
15.980552204019384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
1.197021889333333

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.54169544920961

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.776088979723825

> <JCHEM_PKA_STRONGEST_BASIC>
-5.963743809778398

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
40.6423

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$