LS3
  Mrv0541 02241213532D          

 28 32  0  0  0  0            999 V2000
    0.3682   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    2.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -0.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    0.4090    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 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08124

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=CC=C(C=C2\C1=C\NC1=CC2=C(CS(=O)(=O)C2)C=C1)C1=CN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-

> <INCHI_KEY>
FTQYGMLRLRXBPT-IDUWFGFVSA-N

> <FORMULA>
C20H15N3O4S

> <MOLECULAR_WEIGHT>
393.416

> <EXACT_MASS>
393.078326673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011647517150750694

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53174758197189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2lambda6-benzothiophene-2,2-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.5209597613333335

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.430737278178533

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.931456943646424

> <JCHEM_PKA_STRONGEST_BASIC>
0.7841725177900072

> <JCHEM_POLAR_SURFACE_AREA>
101.29999999999998

> <JCHEM_REFRACTIVITY>
107.13029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(2,2-dioxido-1,3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one

$$$$