SHM
  Mrv0541 02231216422D          

 20 21  0  0  0  0            999 V2000
   -2.2016   -0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6496    0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0621    0.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9821   -1.0561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    1.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03112

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1

> <INCHI_KEY>
CUIOUBJXOZHWNJ-NRPADANISA-N

> <FORMULA>
C11H18N2O3S

> <MOLECULAR_WEIGHT>
258.337

> <EXACT_MASS>
258.103813142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9962163902575328

> <JCHEM_AVERAGE_POLARIZABILITY>
26.83332989466756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.7639923129999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.613862411153928

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.57958068287074

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636396313391912

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
64.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03112

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid

$$$$