Mrv0541 02231219592D          

 16 17  0  0  1  0            999 V2000
   22.4323  -19.7753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0780  -17.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7196  -16.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0754  -19.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3854  -19.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3854  -20.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2070  -18.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0143  -18.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9508  -19.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1700  -19.3628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1700  -20.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9508  -20.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2707  -17.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9004  -19.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1709  -18.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1709  -20.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  6  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0004821

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12CS[C@@H](CCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1

> <INCHI_KEY>
QDFGCLSCEPNVQP-VPLCAKHXSA-N

> <FORMULA>
C8H12N2O3S

> <MOLECULAR_WEIGHT>
216.257

> <EXACT_MASS>
216.05686295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.683997060338108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.5697136819999999

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.384795303408737

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2392109223524885

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636487382586329

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
50.8489

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004821

> <GENERIC_NAME>
Bisnorbiotin

> <SYNONYMS>
hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-propionic acid; [3aS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-propanoate; [3aS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-propanoic acid

$$$$