Mrv1718003261823002D          

 27 28  0  0  0  0            999 V2000
    1.3773    0.2657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5523    0.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5523   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -0.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.8141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6468   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.5206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.7703    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8647   -2.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -0.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884    1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -2.9692    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  1 15  1  6  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  11  -1  27   1
M  END
> <DATABASE_ID>
DBSALT002659

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[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.K/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);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1

> <INCHI_KEY>
ORMNNUPLFAPCFD-DVLYDCSHSA-M

> <FORMULA>
C17H19KN2O5S

> <MOLECULAR_WEIGHT>
402.51

> <EXACT_MASS>
402.06517438

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65934044830996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.3320059486666669

> <ALOGPS_LOGS>
-3.13

> <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>
98.77

> <JCHEM_REFRACTIVITY>
101.099

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenethicillin potassium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002659

> <NAME>
Pheneticillin potassium

> <DRUG_DRUGBANK_ID>
DB13337

> <DRUG_NAME>
Pheneticillin

> <CAS_NUMBER>
132-93-4

> <UNII>
70978WUK7C

$$$$