Mrv1909 02062022362D          

 31 33  0  0  1  0            999 V2000
    3.6517   -0.3570    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7974    2.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7974    2.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    3.2816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    2.8691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0276    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    3.2816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.3998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    3.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    0.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    2.1144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    3.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    2.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    2.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    2.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
  2 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   1   1  18  -1
M  END
> <DATABASE_ID>
DBSALT000310

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1

> <INCHI_KEY>
FLKYBGKDCCEQQM-WYUVZMMLSA-M

> <FORMULA>
C14H13N8NaO4S3

> <MOLECULAR_WEIGHT>
476.48

> <EXACT_MASS>
476.01195873

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6813344966945387

> <JCHEM_AVERAGE_POLARIZABILITY>
41.1597441540614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-1.5194100909999997

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.870217504150338

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.835302418715249

> <JCHEM_PKA_STRONGEST_BASIC>
0.25799005318157675

> <JCHEM_POLAR_SURFACE_AREA>
158.91999999999996

> <JCHEM_REFRACTIVITY>
130.6933

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000310

> <NAME>
Cefazolin sodium

> <DRUG_DRUGBANK_ID>
DB01327

> <DRUG_NAME>
Cefazolin

> <CAS_NUMBER>
27164-46-1

> <UNII>
P380M0454Z

$$$$