9835049
  -OEChem-09161911223D

 28 29  0     1  0  0  0  0  0999 V2000
    3.3839    0.0601    0.1013 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.5488   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    1.9318   -0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.8294   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.6286   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.4465    1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    1.4872   -0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.6976    0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.1818    0.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    1.3342    0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.2222    0.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9711   -0.3375    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -1.9148   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    0.3480   -0.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6546   -0.9418   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.9874   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.2052   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -1.9310    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.8247    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    0.1282    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.6311    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -2.4929   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    1.1657   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -0.6292   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -1.4835   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    1.3603    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    2.1746    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.5949   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NDCUAPJVLWFHHB-UHNVWZDZSA-N/SDF?record_type=3d

> <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

$$$$