171548
  -OEChem-10051719083D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.4613    1.9562    1.0264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -2.7745    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -0.7286   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -0.1562    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -1.0776   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.8760   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.1561   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3272    0.3325   -0.8946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1759    1.3861   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7881    1.5775   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    1.1550    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.6369   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.7026    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.4376    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -0.0234   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.2989    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.0162   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.3619   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    2.1751   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    2.4249   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    1.4441    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1002    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.4536    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -1.4961    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.1054   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.3160   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.3430   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.3772    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.2954    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.7490   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.9469   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.9066   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YBJHBAHKTGYVGT-ZKWXMUAHSA-N/SDF?record_type=3d

> <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-ZKWXMUAHSA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.311

> <EXACT_MASS>
244.088163078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013464382863942689

> <JCHEM_AVERAGE_POLARIZABILITY>
24.919241786433474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,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>
78.42999999999999

> <JCHEM_REFRACTIVITY>
60.0509

> <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

$$$$