Mrv1909 05201915192D          

 21 22  0  0  1  0            999 V2000
   -3.0677   -3.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -2.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -1.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -3.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1575   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -4.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4551   -3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -2.6670    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6891   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -2.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -3.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -3.0582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -2.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -3.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -2.5934    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
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15353

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1

> <INCHI_KEY>
RSBPYSTVZQAADE-RQJHMYQMSA-N

> <FORMULA>
C9H16N4O7S

> <MOLECULAR_WEIGHT>
324.31

> <EXACT_MASS>
324.073970045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.125915461779257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.1942318116567305

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.1389666596779

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.101129863479764

> <JCHEM_PKA_STRONGEST_BASIC>
9.264565819178088

> <JCHEM_POLAR_SURFACE_AREA>
151.5

> <JCHEM_REFRACTIVITY>
66.6801

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15353

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nacubactam

> <SYNONYMS>
Nacubactam

$$$$