2LG
  Mrv0541 02241213062D          

 28 30  0  0  0  0            999 V2000
   -3.8714   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.2890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -3.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -1.6709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    1.1869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06970

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=C(C#N)C2=C(CCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)

> <INCHI_KEY>
MZCDQILVXXIMEV-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN3O3S2

> <MOLECULAR_WEIGHT>
437.963

> <EXACT_MASS>
437.063460608

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.675320879820139e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32145295225635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.378833182333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.06171061237344

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838150038057157

> <JCHEM_POLAR_SURFACE_AREA>
90.27000000000001

> <JCHEM_REFRACTIVITY>
112.65139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE

$$$$