Mrv1652310211604552D          

 26 28  0  0  1  0            999 V2000
   -3.6917   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -3.2120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8311   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.4864    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0652   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -1.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -2.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.8775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.4128    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
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13090

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)ON1[C@H]2C[N@]([C@@H](CC2)C(=O)NNC(=O)[C@@H]2CCCNC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1

> <INCHI_KEY>
YCZPXRQPDCXTIO-BBBLOLIVSA-N

> <FORMULA>
C13H21N5O7S

> <MOLECULAR_WEIGHT>
391.4

> <EXACT_MASS>
391.11616921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22079798439428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5R)-7-oxo-2-({[(3R)-piperidin-3-yl]formohydrazido}carbonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.310585027910072

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.10088588704398

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.971985239336262

> <JCHEM_PKA_STRONGEST_BASIC>
9.161086948539714

> <JCHEM_POLAR_SURFACE_AREA>
157.37999999999997

> <JCHEM_REFRACTIVITY>
85.62689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5R)-7-oxo-2-{[(3R)-piperidin-3-ylformohydrazido]carbonyl}-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13090

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zidebactam

> <SYNONYMS>
Zidebactam

$$$$