Mrv1909 07192118312D          

 19 19  0  0  1  0            999 V2000
    1.7588    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    2.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    0.9291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3703    1.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.5201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7829   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -0.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    1.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.0150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7360   -2.2593    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  6  0  0  0
  5 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  18  -1  19   1
M  END
> <DATABASE_ID>
DBSALT003190

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O6S.Na/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16;/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16);/q;+1/p-1/t5-,6+;/m1./s1

> <INCHI_KEY>
WHHNOICWPZIYKI-IBTYICNHSA-M

> <FORMULA>
C8H10N3NaO6S

> <MOLECULAR_WEIGHT>
299.23

> <EXACT_MASS>
299.01880051

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9886062774065321

> <JCHEM_AVERAGE_POLARIZABILITY>
23.355541879292446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl sulfate

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.5689429609999992

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.03475158658594

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9385020312309718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6392163800813755

> <JCHEM_POLAR_SURFACE_AREA>
133.07

> <JCHEM_REFRACTIVITY>
56.45230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003190

> <NAME>
Durlobactam sodium

> <DRUG_DRUGBANK_ID>
DB16704

> <DRUG_NAME>
Durlobactam

> <CAS_NUMBER>
1467157-21-6

> <UNII>
F78MDZ9CW9

$$$$