43231
  -OEChem-10051722113D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.8306    0.7195   -2.0755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    1.4936    0.4055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    1.3035    2.2159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -2.0839    0.0918 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.1744    0.0831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.1002    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -1.5951    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -1.5715   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.8715   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    2.5225   -0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.6069   -1.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.0455    1.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -0.7087   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.1402   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.5769   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.9270    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.4258   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    1.6442   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.8494   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.1747    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.9278    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    2.6494   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.4231   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    3.4454   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -3.4862   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.4538   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.7889    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.8809    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11389

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QOVTVIYTBRHADL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=C(C=C(C(=C1)C(Cl)=C(Cl)Cl)S(N)(=O)=O)S(N)(=O)=O

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

> <INCHI_KEY>
QOVTVIYTBRHADL-UHFFFAOYSA-N

> <FORMULA>
C8H8Cl3N3O4S2

> <MOLECULAR_WEIGHT>
380.64

> <EXACT_MASS>
378.9021812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
31.030585115642694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.001474954666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.36571720309538

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608683882586856

> <JCHEM_PKA_STRONGEST_BASIC>
-0.858520275465537

> <JCHEM_POLAR_SURFACE_AREA>
146.33999999999997

> <JCHEM_REFRACTIVITY>
89.87629999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$