Mrv1652312081619472D          

 38 39  0  0  1  0            999 V2000
   -4.2221   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.7606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533    0.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.0794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1316   -0.5288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    0.1341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8564    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    0.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -0.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5006   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    0.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    0.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -1.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    0.3254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    1.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742    1.3662    0.0000 Na  0  3  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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
  3 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  CHG  2  35  -1  38   1
M  END
> <DATABASE_ID>
DBSALT001339

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(C)(=O)=O)C3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/q;+1;/p-1/t12-,13-,14+,17-;;/m1../s1

> <INCHI_KEY>
CZXDIDROKIDGNE-SYNJJEHYSA-M

> <FORMULA>
C21H26N5NaO9S2

> <MOLECULAR_WEIGHT>
579.57

> <EXACT_MASS>
579.10696407

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.69121120386592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
-0.8415241573333339

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.387669461771736

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485065482949791

> <JCHEM_PKA_STRONGEST_BASIC>
-5.940300176853707

> <JCHEM_POLAR_SURFACE_AREA>
176.32999999999998

> <JCHEM_REFRACTIVITY>
135.71499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium mezlocillin(1-) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001339

> <NAME>
Mezlocillin sodium monohydrate

> <DRUG_DRUGBANK_ID>
DB00948

> <DRUG_NAME>
Mezlocillin

> <CAS_NUMBER>
80495-46-1

> <UNII>
3CWW8B5904

$$$$