Mrv1718003261822582D          

 26 28  0  0  0  0            999 V2000
    1.9210   -0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.6686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.6661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7675   -1.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.4137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3817    0.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.4137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9210    1.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0  0  0  0
 10 15  1  0  0  0  0
 15  1  1  0  0  0  0
  1  6  1  0  0  0  0
 17  1  1  0  0  0  0
  2 17  1  0  0  0  0
  2  4  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13337

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13337

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pheneticillin

> <SYNONYMS>
Feneticilina; penicillin B; Pheneticillin; Pheneticilline; Pheneticillinum; phenoxypropylpenicillin

> <INTERNATIONAL_BRANDS>
Syncillin; Synthepen

> <SALTS>
Pheneticillin potassium

$$$$