BTQ
  Mrv0541 02231217492D          

 19 20  0  0  0  0            999 V2000
   -2.8965   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7620    0.9983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7352    0.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.1577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1861    0.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -0.5916    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04650

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1

> <INCHI_KEY>
YBJHBAHKTGYVGT-OOZYFLPDSA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.311

> <EXACT_MASS>
244.088163078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974697264032301

> <JCHEM_AVERAGE_POLARIZABILITY>
24.93611159277834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.31942364800000006

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.546990539562875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4043165776835425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636396961297368

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
60.05089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID

$$$$