521
  Mrv0541 02241213132D          

 20 22  0  0  0  0            999 V2000
    0.3110    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -2.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -3.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.0258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.4779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -0.7709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07134

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(SC=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)

> <INCHI_KEY>
LCPRWBWCEGWNKF-UHFFFAOYSA-N

> <FORMULA>
C12H9ClN2O3S2

> <MOLECULAR_WEIGHT>
328.794

> <EXACT_MASS>
327.974311251

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994190259810694

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35511613855303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chloro-5-phenylthiophen-3-yl)-1lambda6,2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.8323620689999998

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.774280030828464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7768080194281235

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
76.25029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

$$$$