Mrv1909 09212115172D          

 28 30  0  0  1  0            999 V2000
    1.6243   -0.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7994    0.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0254    0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.3382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4621   -0.4865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -1.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.5884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    1.1540    0.0000 H   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  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17  5  2  0  0  0  0
 18  3  1  0  0  0  0
 18  1  1  0  0  0  0
 19 18  2  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 21  1  0  0  0  0
 27 21  1  0  0  0  0
  2 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13693

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@@H](C1=CC=CC=C1)S(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
JETQIUPBHQNHNZ-NJBDSQKTSA-N

> <FORMULA>
C16H18N2O7S2

> <MOLECULAR_WEIGHT>
414.45

> <EXACT_MASS>
414.055543276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9254571571921248

> <JCHEM_AVERAGE_POLARIZABILITY>
38.134060769564286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-phenyl-2-sulfoacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.3802906450000002

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.130742382219022

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.089313699813346

> <JCHEM_PKA_STRONGEST_BASIC>
-6.390286227689584

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
94.50760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulbenicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulbenicillin

> <SYNONYMS>
Sulbenicillin

> <SALTS>
Sulbenicillin sodium

$$$$