BTI
  Mrv0541 02241213282D          

 18 19  0  0  0  0            999 V2000
   -3.2288   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    0.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4298    0.9763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.4334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4030    0.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1461    0.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -0.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07497

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCCC=O)SC[C@]2([H])NC(=O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=ARDNWGMSCXSPBF-CIUDSAMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.931443597764137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
228.093248456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanal

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.1608073956666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
228.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.546618209182089

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588709139585646

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863635867642953

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
59.12549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL

$$$$