Mrv1909 08182015212D          

 24 25  0  0  0  0            999 V2000
   -1.0407    1.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0365   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -1.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    0.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.0394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6495    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -0.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    1.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    2.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    1.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 16 20  1  6  0  0  0
 21  2  1  0  0  0  0
 22  2  1  0  0  0  0
 23  1  2  0  0  0  0
 24  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15761

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1

> <INCHI_KEY>
OHPVYKXTRACOSQ-ZJUUUORDSA-N

> <FORMULA>
C14H21NO7S

> <MOLECULAR_WEIGHT>
347.38

> <EXACT_MASS>
347.103873194

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1744225025147724e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95254217486578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.9151492409999995

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.590843048777597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.844033627169627

> <JCHEM_POLAR_SURFACE_AREA>
107.04999999999998

> <JCHEM_REFRACTIVITY>
76.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulbactam pivoxil

> <SYNONYMS>
Pivsulbactam; Sulbactam pivoxil; Sulbactam pivoxyl

$$$$