Mrv1718001021910502D          

 33 34  0  0  0  0            999 V2000
   -0.5771    1.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4021    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3553   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2074    0.6819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -2.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    0.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -0.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    2.9729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4912   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    3.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.1156    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.5447   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -1.3575    0.0000 O   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  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9  6  1  0  0  0  0
 10 12  2  0  0  0  0
  4 11  1  6  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  2  0  0  0  0
  6 15  1  1  0  0  0
 16  3  2  0  0  0  0
 17  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  2  0  0  0  0
 27 26  1  0  0  0  0
 28 25  2  0  0  0  0
 29 28  1  0  0  0  0
  6 30  1  6  0  0  0
  2 31  1  1  0  0  0
  4 32  1  1  0  0  0
  9  7  1  0  0  0  0
  2  4  1  0  0  0  0
 10 13  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  2  18  -1  23   1
M  END
> <DATABASE_ID>
DBSALT000974

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1

> <INCHI_KEY>
ZVIYWUUZWWBNMB-VICXVTCVSA-M

> <FORMULA>
C19H20N3NaO6S

> <MOLECULAR_WEIGHT>
441.43

> <EXACT_MASS>
441.09705083

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.290950522573574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.6976949820000002

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.650808618295645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7509667991442726

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1168938915221277

> <JCHEM_POLAR_SURFACE_AREA>
115.57

> <JCHEM_REFRACTIVITY>
112.66940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxacillin sodium monohydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000974

> <NAME>
Oxacillin sodium monohydrate

> <DRUG_DRUGBANK_ID>
DB00713

> <DRUG_NAME>
Oxacillin

> <CAS_NUMBER>
7240-38-2

> <UNII>
G0V6C994Q5

$$$$