Mrv0541 11221309262D          

 18 18  0  0  0  0            999 V2000
    8.7175   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -5.8850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903   -5.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -6.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -6.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01312

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC(OS(O)(=O)=O)=CC(C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O5S/c1-7(2)10-5-9(17-18(14,15)16)6-11(8(3)4)12(10)13/h5-8,13H,1-4H3,(H,14,15,16)

> <INCHI_KEY>
RKAQPQOYAJQIAA-UHFFFAOYSA-N

> <FORMULA>
C12H18O5S

> <MOLECULAR_WEIGHT>
274.333

> <EXACT_MASS>
274.087494376

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000324597843799

> <JCHEM_AVERAGE_POLARIZABILITY>
27.919646647812957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-hydroxy-3,5-bis(propan-2-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
3.3808201276666665

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.488510785171217

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.713232628735917

> <JCHEM_PKA_STRONGEST_BASIC>
-5.459729863447315

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
68.3932

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01312

> <NAME>
4-Quinol sulfate

$$$$