Mrv2304 02262421592D          

 22 24  0  0  1  0            999 V2000
    0.5483   -1.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.9323    0.0000 C   0  0  2  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
   -0.1477   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7169    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.1038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1649    1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -0.5198    0.0000 C   0  0  2  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
    2.5600   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -0.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.8169    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -1.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.1872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2   9  -1  17   1
M  END
> <DATABASE_ID>
DB18716

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)[C@](C)(CN1C=C[N+](C)=N1)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11-/m1/s1

> <INCHI_KEY>
HFZITXBUTWITPT-YWVKMMECSA-N

> <FORMULA>
C11H14N4O5S

> <MOLECULAR_WEIGHT>
314.32

> <EXACT_MASS>
314.068490741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9991218940744688

> <JCHEM_AVERAGE_POLARIZABILITY>
28.341446798083798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2S,3S,5R)-2-carboxylato-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl}-3-methyl-1H-1,2,3-triazol-3-ium

> <JCHEM_LOGP>
-4.600458460211288

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.64161600573984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0893677448930883

> <JCHEM_PKA_STRONGEST_BASIC>
2.825720379010912

> <JCHEM_POLAR_SURFACE_AREA>
116.28

> <JCHEM_REFRACTIVITY>
111.60729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,5R)-2-carboxylato-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl}-1-methyl-1,2,3-triazol-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18716

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enmetazobactam

> <SYNONYMS>
(2s,3s,5r)-3-methyl-3-((3-methyltriazol-3-ium-1-yl)methyl)-4,4,7-trioxo-4^6-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate; 1h-1,2,3-triazolium, 3-(((2s,3s,5r)-2-carboxy-3-methyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-3-yl)methyl)-1-methyl-, inner salt

> <PRODUCTS>
Exblifep

$$$$