CCT
  Mrv0541 02241213302D          

 27 29  0  0  0  0            999 V2000
   -1.7440   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.3671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -2.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.0700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    1.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07547

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(C=C1)C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)

> <INCHI_KEY>
RYXAHMSZLLIPRO-UHFFFAOYSA-N

> <FORMULA>
C19H14N2O4S2

> <MOLECULAR_WEIGHT>
398.455

> <EXACT_MASS>
398.039498326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2924158926209948

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53411088129663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.0448244073333335

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.382970235319252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.82157033463145

> <JCHEM_POLAR_SURFACE_AREA>
107.25999999999999

> <JCHEM_REFRACTIVITY>
102.7194

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID

$$$$