Mrv1718003261823062D          

 28 29  0  0  0  0            999 V2000
    1.9210   -0.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.9055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7675   -1.3853    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9605   -1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -1.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3817    1.0631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -0.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9210    1.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -2.3006    0.0000 K   0  3  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
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 26 22  2  0  0  0  0
 22 27  1  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
 23 27  2  0  0  0  0
M  CHG  2   7  -1  28   1
M  END
> <DATABASE_ID>
DBSALT002660

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1

> <INCHI_KEY>
ULBKMFLWMIGVOJ-CFXUUZMDSA-M

> <FORMULA>
C18H21KN2O5S

> <MOLECULAR_WEIGHT>
416.53

> <EXACT_MASS>
416.08082445

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28057492555354

> <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-phenoxybutanamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.8545283436666666

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.82953790645678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3857066302339884

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8810682532932

> <JCHEM_POLAR_SURFACE_AREA>
98.77

> <JCHEM_REFRACTIVITY>
105.62300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propicillin potassium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002660

> <NAME>
Propicillin potassium

> <DRUG_DRUGBANK_ID>
DB13660

> <DRUG_NAME>
Propicillin

> <CAS_NUMBER>
1245-44-9

> <UNII>
75RXW2P83Y

$$$$