Mrv0541 05031419052D          

 17 18  0  0  1  0            999 V2000
    2.5600   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.0323    0.0000 C   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
   -0.1477   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620   -1.1872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7169   -1.9718    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
    0.6773   -0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  6  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09324

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1

> <INCHI_KEY>
FKENQMMABCRJMK-RITPCOANSA-N

> <FORMULA>
C8H11NO5S

> <MOLECULAR_WEIGHT>
233.242

> <EXACT_MASS>
233.035793157

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998769813240562

> <JCHEM_AVERAGE_POLARIZABILITY>
20.625083780804303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.8914055830000002

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.707687773619536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0900244946220456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8440072803582734

> <JCHEM_POLAR_SURFACE_AREA>
91.75

> <JCHEM_REFRACTIVITY>
48.21450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09324

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulbactam

> <SYNONYMS>
(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide; (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide; Penicillanic acid 1,1-dioxide; Penicillanic acid sulfone; Sulbactam; Sulbactamum

> <PRODUCTS>
AMPICILLIN and SULBACTAM; Ampicillin Sodium and Sulbactam Sodium; Ampicillin and Sulbactam; Unasyn; Xacduro

> <SALTS>
Sulbactam benzathine; Sulbactam sodium

$$$$