Mrv1652301121721432D          

 20 21  0  0  1  0            999 V2000
   -1.5279   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1477   -0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773   -0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773   -0.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.1872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2568    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.1038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.2753    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  CHG  2  18  -1  20   1
M  END
> <DATABASE_ID>
DBSALT002150

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6-,7+,11-;/m1./s1

> <INCHI_KEY>
ICSAXRANXQSPQP-VUKDEKJYSA-M

> <FORMULA>
C12H14NNaO5S

> <MOLECULAR_WEIGHT>
307.3

> <EXACT_MASS>
307.04903801

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.840714296992957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.7526909123333336

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.894832070866151

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163289458866857

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8100323939206024

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
80.09270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002150

> <NAME>
Faropenem Sodium

> <DRUG_DRUGBANK_ID>
DB12190

> <DRUG_NAME>
Faropenem

> <CAS_NUMBER>
122547-49-3

> <UNII>
7O46G914RQ

$$$$