3G4
  Mrv0541 02241213102D          

 26 27  0  0  0  0            999 V2000
   -4.3986    2.1336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    2.1336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    1.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -1.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07056

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)CC1=CC=CC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)

> <INCHI_KEY>
JNWQLOFSMUGRNY-UHFFFAOYSA-N

> <FORMULA>
C18H22ClN3O3S

> <MOLECULAR_WEIGHT>
395.904

> <EXACT_MASS>
395.107039982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6116490647382407

> <JCHEM_AVERAGE_POLARIZABILITY>
40.396625865337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3327863106666675

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8027232192667775

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31978912318397057

> <JCHEM_POLAR_SURFACE_AREA>
79.36999999999999

> <JCHEM_REFRACTIVITY>
102.94120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide

$$$$