Mrv1572004221604582D          

 31 31  0  0  1  0            999 V2000
    2.4592   -1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3611   -1.5964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6183    0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6161   -2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.0773    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -2.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    2.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -0.2616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    1.2908    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -0.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -1.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  4  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  6  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  1  1  0  0  0
 18 13  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24  8  1  0  0  0  0
 25  4  1  0  0  0  0
 25  9  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
 15 31  1  6  0  0  0
M  CHG  2  20  -1  27   1
M  END
> <DATABASE_ID>
DBSALT001467

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C([O-])C1=C(OC)C=CC=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1

> <INCHI_KEY>
NRZPASQBOYNGHR-HWROMZCQSA-M

> <FORMULA>
C17H21N2NaO7S

> <MOLECULAR_WEIGHT>
420.41

> <EXACT_MASS>
420.09671648

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59329793855727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzene-1-carboximidate hydrate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.604774167333334

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.904936039215313

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9629160188781327

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0755298965169029

> <JCHEM_POLAR_SURFACE_AREA>
111.49000000000001

> <JCHEM_REFRACTIVITY>
104.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzenecarboximidate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001467

> <NAME>
Methicillin sodium

> <DRUG_DRUGBANK_ID>
DB01603

> <DRUG_NAME>
Meticillin

> <CAS_NUMBER>
7246-14-2

> <UNII>
AO9YF4MN30

$$$$