5289386
  -OEChem-10051721233D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.7398    0.7772    0.5428 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1576    1.6095    1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -2.4833   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    1.2187   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.4553    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.8062    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.8872    0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -1.9050   -0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.8116    0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9629    1.3343   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.3061   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7895   -2.0610    0.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9924   -1.9484   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    2.7901   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.2147   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.6532    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.7891    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.6365   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -0.3519   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.7786   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -0.3164    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    1.9687   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.8738    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    2.0164    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -0.9322    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    0.9229    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.0522   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -2.9698    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    3.4589   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    3.1025   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    2.9599    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.4816   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    1.8806   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1997   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -1.8746   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.4709    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    1.4542    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -2.4960   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -1.7150   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7522   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -1.2000    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    2.8585   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.9112    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    2.9432    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 36  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 12  1  0  0  0  0
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 20 40  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(NC(=O)CC2=CC=CC=C2)C(=O)[N@]2[C@]1([H])[S@@]([H])(O)C(C)(C)[C@]2([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
WMPGEOZLAYOFHH-MBNYWOFBSA-N

> <FORMULA>
C16H20N2O5S

> <MOLECULAR_WEIGHT>
352.405

> <EXACT_MASS>
352.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997913931130806

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04395015257231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.06799999999999917

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.905662872317851

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3450126660157284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7704678352623646

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
85.85470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$