Mrv1572004221605042D          

 23 24  0  0  1  0            999 V2000
    2.5600   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620   -1.1872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7169   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -0.5198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4245   -1.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -0.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2989    0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -3.1980    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.5483    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -1.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  6  0  0  0
 10  1  1  6  0  0  0
 10  5  1  1  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 20  7  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  1  0  0  0
M  CHG  2  17  -1  21   1
M  END
> <DATABASE_ID>
DBSALT001475

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]12CC(=O)N1[C@@]([H])(C([O-])=O)[C@](C)(CN1C=CN=N1)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1

> <INCHI_KEY>
RFMIKMMOLPNEDG-QVUDESDKSA-M

> <FORMULA>
C10H11N4NaO5S

> <MOLECULAR_WEIGHT>
322.27

> <EXACT_MASS>
322.03478492

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.747921624936296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4λ⁶-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.3995084486666667

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.642430601349822

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.862288977077623

> <JCHEM_PKA_STRONGEST_BASIC>
0.7549751436835727

> <JCHEM_POLAR_SURFACE_AREA>
125.28999999999999

> <JCHEM_REFRACTIVITY>
85.65239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1,2,3-triazol-1-ylmethyl)-4λ⁶-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001475

> <NAME>
Tazobactam sodium

> <DRUG_DRUGBANK_ID>
DB01606

> <DRUG_NAME>
Tazobactam

> <CAS_NUMBER>
89785-84-2

> <UNII>
UXA545ABTT

$$$$