A37
  Mrv0541 02241213212D          

 22 24  0  0  0  0            999 V2000
   -1.5738   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    0.2568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    0.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    1.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -1.1722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.1722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07312

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C2OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)

> <INCHI_KEY>
JCXZHFCBNFFHRC-UHFFFAOYSA-N

> <FORMULA>
C13H7Cl3N2O3S

> <MOLECULAR_WEIGHT>
377.63

> <EXACT_MASS>
375.924295911

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7262621586207851

> <JCHEM_AVERAGE_POLARIZABILITY>
33.151164663761996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.303914724666666

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576241422320491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.31351658739294

> <JCHEM_POLAR_SURFACE_AREA>
72.2

> <JCHEM_REFRACTIVITY>
83.443

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE

$$$$