Mrv0541 02231217132D          

 20 20  0  0  1  0            999 V2000
   -0.4950   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -2.7092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6718   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -5.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -4.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -2.1259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2814   -1.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -3.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.1259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  RAD  1  18   2
M  END
> <DATABASE_ID>
DB03834

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C\C=C\N[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)[S](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1

> <INCHI_KEY>
InChIKey=JUNWSLGCXPTCAU-QZWDGIGVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.89128090835826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.060665236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.8045960996742445

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
301.299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3000075612790027

> <JCHEM_PKA_STRONGEST_BASIC>
1.6455409904250018

> <JCHEM_POLAR_SURFACE_AREA>
131.25

> <JCHEM_REFRACTIVITY>
78.63279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tazobactam intermediate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tazobactam Intermediate

$$$$