Mrv1909 07192118272D          

 18 19  0  0  1  0            999 V2000
    3.6130    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9444   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.9421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    1.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  2  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
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16704

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O6S/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)/t5-,6+/m1/s1

> <INCHI_KEY>
BISPBXFUKNXOQY-RITPCOANSA-N

> <FORMULA>
C8H11N3O6S

> <MOLECULAR_WEIGHT>
277.25

> <EXACT_MASS>
277.03685626

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9886062774065321

> <JCHEM_AVERAGE_POLARIZABILITY>
23.673667442000454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.5689429609999992

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.034751586585937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9385020312309718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.639216380081379

> <JCHEM_POLAR_SURFACE_AREA>
130.24

> <JCHEM_REFRACTIVITY>
57.574000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16704

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Durlobactam

> <SYNONYMS>
(2S,5R)-2-CARBAMOYL-3-METHYL-7-OXO-1,6-DIAZABICYCLO(3.2.1)OCT-3-EN-6-YL SULFATE; Durlobactam; SULFURIC ACID, MONO((2S,5R)-2-(AMINOCARBONYL)-3-METHYL-7-OXO-1,6-DIAZABICYCLO(3.2.1)OCT-3-EN-6-YL) ESTER

> <PRODUCTS>
Xacduro

> <SALTS>
Durlobactam sodium

$$$$