3038
  -OEChem-10051719303D

 22 22  0     0  0  0  0  0  0999 V2000
    2.7868   -1.8478   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -3.7158   -0.0511 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    1.3229    0.1003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.6503    0.1005 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    2.5689    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    0.6106    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.3385    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.9708    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    1.5749   -1.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    0.8345   -1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    0.2227    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -0.0475    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    0.7803    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -1.1627    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.4330    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.9905    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.8588    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -2.0818    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    2.4946   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    1.1552   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.2111   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.7884   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)

> <INCHI_KEY>
GJQPMPFPNINLKP-UHFFFAOYSA-N

> <FORMULA>
C6H6Cl2N2O4S2

> <MOLECULAR_WEIGHT>
305.159

> <EXACT_MASS>
303.914603484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11851809913661349

> <JCHEM_AVERAGE_POLARIZABILITY>
25.039274514772973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dichlorobenzene-1,3-disulfonamide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.3933967080000001

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.890245583828902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.942036378201068

> <JCHEM_POLAR_SURFACE_AREA>
120.32

> <JCHEM_REFRACTIVITY>
59.98340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$