Mrv1909 09161915222D          

 17 18  0  0  0  0            999 V2000
   -0.2505    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.3055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2505   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -0.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    0.5194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7515   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -1.1026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -1.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09060

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1

> <INCHI_KEY>
NDCUAPJVLWFHHB-UHNVWZDZSA-N

> <FORMULA>
C7H11N3O6S

> <MOLECULAR_WEIGHT>
265.24

> <EXACT_MASS>
265.03685626

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.324695775741624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.606539514926804

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05107818142906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9846012790805518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.909811589415722

> <JCHEM_POLAR_SURFACE_AREA>
130.24

> <JCHEM_REFRACTIVITY>
52.48340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
avibactam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09060

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Avibactam

> <SYNONYMS>
Avibactam

> <PRODUCTS>
Avycaz; Zavicefta

> <SALTS>
Avibactam sodium

$$$$