Mrv0541 06301311382D          

 20 22  0  0  0  0            999 V2000
   -1.5279    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    2.0122    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
   -0.7310    2.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7719    1.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    3.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  6  0  0  0
  6  9  1  1  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
  5 14  1  1  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18  4  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 11 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12190

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC([C@H]3CCCO3)=C(N1C(=O)[C@@H]2[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5S/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)/t5-,6-,7+,11-/m1/s1

> <INCHI_KEY>
HGGAKXAHAYOLDJ-FHZUQPTBSA-N

> <FORMULA>
C12H15NO5S

> <MOLECULAR_WEIGHT>
285.316

> <EXACT_MASS>
285.067093285

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990649537906975

> <JCHEM_AVERAGE_POLARIZABILITY>
28.164120983390593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.7526909123333336

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.894832070862991

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9712452187544383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8100323939206024

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
69.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12190

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Faropenem

> <SYNONYMS>
Faropenem

> <SALTS>
Faropenem Sodium

$$$$