Mrv1909 02042018512D          

 33 35  0  0  0  0            999 V2000
   -2.0289   -1.5575    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.3702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.3702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1784   -0.1153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.4502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5688   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    2.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    2.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    2.7854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -1.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -2.8712    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  6  0  0  0
  4 28  1  6  0  0  0
  6 29  1  1  0  0  0
  2  3  1  0  0  0  0
 30 32  2  0  0  0  0
  2  4  1  0  0  0  0
 30 33  1  0  0  0  0
M  CHG  2   1   1  33  -1
M  END
> <DATABASE_ID>
DBSALT000249

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]1(NC(=O)C2=C(C)ON=C2C2=C(Cl)C=CC=C2)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S.Na/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);/q;+1/p-1/t13-,14+,17-;/m1./s1

> <INCHI_KEY>
SCLZRKVZRBKZCR-SLINCCQESA-M

> <FORMULA>
C19H17ClN3NaO5S

> <MOLECULAR_WEIGHT>
457.86

> <EXACT_MASS>
457.0475138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994387015622812

> <JCHEM_AVERAGE_POLARIZABILITY>
41.261182779086695

> <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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.301739658333334

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.646550253028193

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.749784586466144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4127229030250082

> <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>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000249

> <NAME>
Cloxacillin sodium

> <DRUG_DRUGBANK_ID>
DB01147

> <DRUG_NAME>
Cloxacillin

> <CAS_NUMBER>
642-78-4

> <UNII>
MWQ645MKMF

$$$$