Mrv1652310211600082D          

 23 25  0  0  1  0            999 V2000
    2.0800    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.6588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2757    1.8423    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0440    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6307    0.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    0.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.6777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    5.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    5.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    3.5938    0.0000 C   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  6  0  0  0
  6  5  1  6  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12377

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)ON1[C@H]2C[N@]([C@@H](CC2)C(=O)NC2CCNCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1

> <INCHI_KEY>
SMOBCLHAZXOKDQ-ZJUUUORDSA-N

> <FORMULA>
C12H20N4O6S

> <MOLECULAR_WEIGHT>
348.37

> <EXACT_MASS>
348.110355554

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83330081361966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5R)-7-oxo-2-[(piperidin-4-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.1131843766805347

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727479340267681

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.972677088678613

> <JCHEM_PKA_STRONGEST_BASIC>
10.029755474395188

> <JCHEM_POLAR_SURFACE_AREA>
128.28

> <JCHEM_REFRACTIVITY>
77.53649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5R)-7-oxo-2-[(piperidin-4-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12377

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Relebactam

> <SYNONYMS>
Relebactam; Relebactam anhydrous

> <PRODUCTS>
Recarbrio

> <SALTS>
Relebactam sodium

$$$$