Mrv1572004221603212D          

 27 29  0  0  0  0            999 V2000
   10.6104    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13248

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

> <INCHI_KEY>
PBMSWVPMRUJMPE-UHFFFAOYSA-N

> <FORMULA>
C17H13N3O5S2

> <MOLECULAR_WEIGHT>
403.43

> <EXACT_MASS>
403.029662879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.830037961412756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.5534215989999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.767065980913524

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9123090391857196

> <JCHEM_PKA_STRONGEST_BASIC>
0.5883620618028794

> <JCHEM_POLAR_SURFACE_AREA>
125.46000000000001

> <JCHEM_REFRACTIVITY>
100.36159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phthalylsulphathiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13248

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phthalylsulfathiazole

> <SYNONYMS>
Phthalylsulfathiazole

$$$$