272833
  -OEChem-03261822583D

 45 47  0     1  0  0  0  0  0999 V2000
    2.3727    0.7956    1.9292 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.0745   -2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262   -2.4094   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -0.5625   -1.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.5687   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    1.1331   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.4671   -0.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.6078    0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.5927    0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6022   -0.5180    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -0.7744   -0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234    1.8097   -0.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6638    0.5998   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.0284    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -1.7687    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.2033   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.5033   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    1.2774    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6048    2.4572    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   -0.0553   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -1.2433   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -0.0556    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   -2.4511   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.2635    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725   -2.4612    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    2.3903    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.5231   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.7445   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    0.9046    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    0.3165    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -0.7271    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.5633    3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -2.1628    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -2.5685    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    1.5103    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.3835    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -2.7084   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    3.3873    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    2.5915    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    2.3231    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -1.2486   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    0.8750    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -3.3834   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -1.2715    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -3.4016    0.2715 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 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
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 10 15  1  0  0  0  0
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 12 28  1  0  0  0  0
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 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
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 20 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)OC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1

> <INCHI_KEY>
NONJJLVGHLVQQM-JHXYUMNGSA-N

> <FORMULA>
C17H20N2O5S

> <MOLECULAR_WEIGHT>
364.42

> <EXACT_MASS>
364.109292926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74480920508262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.3320059486666669

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.777695766254167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4715115673791264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881369462504333

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
90.26190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenethicillin

> <JCHEM_VEBER_RULE>
0

$$$$