TRU
  Mrv0541 02241214132D          

 21 22  0  0  0  0            999 V2000
   -0.7887   -0.6630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -0.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2176    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    0.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.8120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    0.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.9870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.6630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -1.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -1.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    0.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  9  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08645

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1

> <INCHI_KEY>
LMJSLTNSBFUCMU-MRVPVSSYSA-N

> <FORMULA>
C8H8Cl3N3O4S2

> <MOLECULAR_WEIGHT>
380.656

> <EXACT_MASS>
378.90218026

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05113758710882739

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99642466457655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.9733494586666664

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.532196642422337

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.322179814553696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055106429314076

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
77.43509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE

$$$$