Mrv1909 02062023022D          

 35 37  0  0  1  0            999 V2000
    4.6902   -0.7366    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.5121    4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    2.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.1923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6312    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.1923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2408    0.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7258    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.4472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -0.8437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9437   -1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    1.6048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2266    1.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    2.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    0.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    1.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949    2.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
 23  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  0  0  0  0
  6  7  2  0  0  0  0
  5  4  2  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 32  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
  9 27  2  0  0  0  0
 11 28  1  6  0  0  0
 23 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  CHG  2   1   1  18  -1
M  END
> <DATABASE_ID>
DBSALT000431

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1

> <INCHI_KEY>
UVOCNBWUHNCKJM-XFAPPKAWSA-M

> <FORMULA>
C20H22N5NaO6S

> <MOLECULAR_WEIGHT>
483.47

> <EXACT_MASS>
483.1188489

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999723240357643

> <JCHEM_AVERAGE_POLARIZABILITY>
44.505580380539506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-0.3251712750000002

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.613684897295446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4850654853394207

> <JCHEM_PKA_STRONGEST_BASIC>
-5.940777343638934

> <JCHEM_POLAR_SURFACE_AREA>
150.98

> <JCHEM_REFRACTIVITY>
122.54809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000431

> <NAME>
Azlocillin sodium

> <DRUG_DRUGBANK_ID>
DB01061

> <DRUG_NAME>
Azlocillin

> <CAS_NUMBER>
37091-65-9

> <UNII>
DWV1EFW947

$$$$