093
  Mrv0541 02241213012D          

 24 25  0  0  0  0            999 V2000
    1.0874    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -0.2993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    0.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.9493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -0.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    0.5212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  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
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06836

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)\N=C1\NC(C)=C(S1)C1=CC(=C(Cl)C=C1)S(=O)(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)

> <INCHI_KEY>
InChIKey=JFVNFXCESCXMBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0408088385047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.027075102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClN3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.3466076163333335

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
389.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.619162947453251

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.80892807411485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9342351639769513

> <JCHEM_POLAR_SURFACE_AREA>
107.86000000000001

> <JCHEM_REFRACTIVITY>
95.915

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-3H-1,3-thiazol-2-ylidene]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE

$$$$