Mrv1909 02062023092D          

 32 33  0  0  0  0            999 V2000
    1.0956   -0.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2706   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.1131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8867   -0.9720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8790    0.3474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -1.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.7684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -2.0494    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3650   -3.4366    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  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  9  1  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  1  0  0  0
 10  7  1  0  0  0  0
  5 11  1  6  0  0  0
 12 10  1  0  0  0  0
 13  3  2  0  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  2  0  0  0  0
 25 18  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
  2 30  1  6  0  0  0
  6  8  1  0  0  0  0
  2  4  1  0  0  0  0
 18 20  1  0  0  0  0
 25 29  1  0  0  0  0
M  CHG  2  16  -1  31   1
M  END
> <DATABASE_ID>
DBSALT000497

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1

> <INCHI_KEY>
OCXSDHJRMYFTMA-KMFBOIRUSA-M

> <FORMULA>
C21H23N2NaO6S

> <MOLECULAR_WEIGHT>
454.47

> <EXACT_MASS>
454.11745192

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997962657360288

> <JCHEM_AVERAGE_POLARIZABILITY>
41.760417858525514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.2891260173333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.984842945392675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3094089455406515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8757405625251076

> <JCHEM_POLAR_SURFACE_AREA>
98.77

> <JCHEM_REFRACTIVITY>
118.97550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000497

> <NAME>
Nafcillin sodium

> <DRUG_DRUGBANK_ID>
DB00607

> <DRUG_NAME>
Nafcillin

> <CAS_NUMBER>
985-16-0

> <UNII>
49G3001BCK

$$$$