Mrv1909 07152215252D          

 31 35  0  0  0  0            999 V2000
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   -3.9567   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    1.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    0.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    0.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    1.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    0.9446    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 22 23  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
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 30 31  2  0  0  0  0
  9 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16821

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CSC(=O)N1CC1=CC2=C(NC(=O)\C2=C/C2=CC(CN3CCOCC3)=CN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)/b18-9-

> <INCHI_KEY>
AREYWCZYVPSHGS-NVMNQCDNSA-N

> <FORMULA>
C22H22N4O4S

> <MOLECULAR_WEIGHT>
438.5

> <EXACT_MASS>
438.136176378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0084533141501928

> <JCHEM_AVERAGE_POLARIZABILITY>
46.18557535931048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(3Z)-3-({4-[(morpholin-4-yl)methyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-2,3-dihydro-1H-indol-5-yl]methyl}-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.6851508060000002

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.568744158567851

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.279046922979248

> <JCHEM_PKA_STRONGEST_BASIC>
6.70331464251595

> <JCHEM_POLAR_SURFACE_AREA>
94.74000000000001

> <JCHEM_REFRACTIVITY>
120.97569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(3Z)-3-{[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene}-2-oxo-1H-indol-5-yl]methyl}-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16821

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
S-49076

$$$$