171
  Mrv0541 02231216052D          

 13 13  0  0  0  0            999 V2000
   -2.5785    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.0947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    0.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02283

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)

> <INCHI_KEY>
IAVHKMVGTPXJIC-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3S

> <MOLECULAR_WEIGHT>
201.243

> <EXACT_MASS>
201.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954758774026966

> <JCHEM_AVERAGE_POLARIZABILITY>
19.829025137373776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(phenylamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.06766375490065939

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0952905889190196

> <JCHEM_PKA_STRONGEST_BASIC>
4.657505179274744

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.938100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02283

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenylamino-Ethanesulfonic Acid

$$$$