Mrv1652306091717352D          

 32 33  0  0  0  0            999 V2000
    1.2884   -0.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4877   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6524    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -0.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1425    0.5338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    1.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -2.0917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3030   -2.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -0.5289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489   -2.0868    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    1.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  9  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9 12  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
  4 12  1  1  0  0  0
 13  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  2  0  0  0  0
  7 16  1  6  0  0  0
 17  3  2  0  0  0  0
 18  9  2  0  0  0  0
 19 13  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 27 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 25  2  0  0  0  0
 31 30  1  0  0  0  0
  2 32  1  6  0  0  0
 11  8  1  0  0  0  0
  4  2  1  0  0  0  0
 14 10  1  0  0  0  0
 31 29  2  0  0  0  0
M  CHG  2  20  -1  26   1
M  END
> <DATABASE_ID>
DBSALT002444

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1

> <INCHI_KEY>
KCUWTKOTPIUBRI-VICXVTCVSA-M

> <FORMULA>
C19H19ClN3NaO6S

> <MOLECULAR_WEIGHT>
475.88

> <EXACT_MASS>
475.0580785

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19021690335883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (2S,5R,6R)-6-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.301739658333334

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.646550253028195

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.749784586466144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4127229030116796

> <JCHEM_POLAR_SURFACE_AREA>
115.57

> <JCHEM_REFRACTIVITY>
117.47420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium cloxacillin(1-) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002444

> <NAME>
Cloxacillin sodium hydrate

> <DRUG_DRUGBANK_ID>
DB01147

> <DRUG_NAME>
Cloxacillin

> <CAS_NUMBER>
7081-44-9

> <UNII>
65LCB00B4Y

$$$$