65894
  -OEChem-10051722423D

 34 36  0     1  0  0  0  0  0999 V2000
    0.2896   -1.6909    0.1929 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.3309   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -2.4268    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    1.6987   -0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    3.0621    0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    2.6965   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.5830    0.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.8463    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4044   -0.7445   -0.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0459    0.7574   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -0.1583    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -1.0177    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3226    0.8898    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.1749   -0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5077   -0.2514    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   -0.9489    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -1.9460   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -0.4432   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    2.2923    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.0438    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -1.2518   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -0.5846    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.6861   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -0.8649    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.7330    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -0.2333   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -1.4193    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -2.2147   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -2.8614   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512   -0.7497   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    0.6491   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -0.8229   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -2.7604    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    4.0133    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  2  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12190

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC([C@H]3CCCO3)=C(N1C(=O)[C@@H]2[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1

> <INCHI_KEY>
HGGAKXAHAYOLDJ-FHZUQPTBSA-N

> <FORMULA>
C12H15NO5S

> <MOLECULAR_WEIGHT>
285.316

> <EXACT_MASS>
285.067093285

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990649537906975

> <JCHEM_AVERAGE_POLARIZABILITY>
28.164120983390593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.7526909123333336

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.894832070862991

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9712452187544383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8100323939206024

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
69.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$