T1D
  Mrv0541 02241214112D          

 22 24  0  0  0  0            999 V2000
    3.8400    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.6565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -1.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    1.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08591

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)

> <INCHI_KEY>
IGXKSKWHHHYBFM-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O4S

> <MOLECULAR_WEIGHT>
318.348

> <EXACT_MASS>
318.067427636

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.007754287214259

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54846187845221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-methoxy-[1,1'-biphenyl]-3-yl}-1lambda6,2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.2934980873333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.074595895013802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.776658162427838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.953432592774776

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
81.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

$$$$