4MD
  Mrv0541 02241213122D          

 23 24  0  0  0  0            999 V2000
    2.6791    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -1.6378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.6622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  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  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07115

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=CC=C(Cl)C=C1)S(=O)(=O)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)

> <INCHI_KEY>
IPPUTOHDQOYDIL-UHFFFAOYSA-N

> <FORMULA>
C14H15ClN2O4S2

> <MOLECULAR_WEIGHT>
374.863

> <EXACT_MASS>
374.016176065

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0020126112847001793

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59893632153243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-[(4-chlorophenyl)methyl]-N1-methylbenzene-1,4-disulfonamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.961177280333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695365149818006

> <JCHEM_POLAR_SURFACE_AREA>
97.54

> <JCHEM_REFRACTIVITY>
89.5846

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide

$$$$