Mrv1909 12032022402D          

 30 30  0  0  0  0            999 V2000
    1.9820    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1598    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3320    0.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0986    0.0142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.8137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2706    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -0.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7714   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -1.4910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -2.4864    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.6059   -2.5508    0.0000 Na  0  3  0  0  0  0  0  0  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
  2  1  1  0  0  0  0
M  CHG  4   8  -1  24  -1  29   1  30   1
M  END
> <DATABASE_ID>
DBSALT003099

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[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/C16H18N2O7S2.2Na/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);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1

> <INCHI_KEY>
FWRNIJIOFYDBES-ZQDFAFASSA-L

> <FORMULA>
C16H16N2Na2O7S2

> <MOLECULAR_WEIGHT>
458.41

> <EXACT_MASS>
458.01943177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998897926926114

> <JCHEM_AVERAGE_POLARIZABILITY>
37.117255571965416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
0.3802906450000002

> <ALOGPS_LOGS>
-2.64

> <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>
146.73999999999998

> <JCHEM_REFRACTIVITY>
104.22300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homochlorcyclizine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003099

> <NAME>
Sulbenicillin sodium

> <DRUG_DRUGBANK_ID>
DB13693

> <DRUG_NAME>
Sulbenicillin

> <CAS_NUMBER>
36417-90-0

> <UNII>
29SO9LIM1Q

$$$$