UA5
  Mrv0541 02241214152D          

 13 13  0  0  0  0            999 V2000
    3.5652   -0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.1753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    0.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08678

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(NS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)

> <INCHI_KEY>
HXARYYGNSVTEFC-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3S

> <MOLECULAR_WEIGHT>
201.243

> <EXACT_MASS>
201.045963913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999888747586

> <JCHEM_AVERAGE_POLARIZABILITY>
19.84884083167842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethylphenyl)sulfamic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.4231965983333335

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.867293161893894

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9536375685756863

> <JCHEM_PKA_STRONGEST_BASIC>
-9.776921072482175

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
49.62270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-ETHYLPHENYL)SULFAMIC ACID

$$$$