A75
  Mrv0541 02241213212D          

 23 25  0  0  0  0            999 V2000
   -2.5334   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.0922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07322

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C2CCCCC2=CC=C1NS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)

> <INCHI_KEY>
RRXVUYHFDBLTEL-UHFFFAOYSA-N

> <FORMULA>
C17H17NO4S

> <MOLECULAR_WEIGHT>
331.386

> <EXACT_MASS>
331.087828727

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1104699565589757

> <JCHEM_AVERAGE_POLARIZABILITY>
34.38104222956999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.570748214000001

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.901137091875124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0702043643593635

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
87.62860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

$$$$