Mrv0541 02231215352D          

 21 23  0  0  1  0            999 V2000
    3.8486    1.2172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    2.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    0.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0640    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 14  1  0  0  0  0
 12 21  1  6  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01606

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5S/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)/t7-,8+,10+/m1/s1

> <INCHI_KEY>
LPQZKKCYTLCDGQ-WEDXCCLWSA-N

> <FORMULA>
C10H12N4O5S

> <MOLECULAR_WEIGHT>
300.291

> <EXACT_MASS>
300.052840204

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999275185679438

> <JCHEM_AVERAGE_POLARIZABILITY>
26.221368399394947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-1.3995084486666667

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.64243060134982

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8622889770776214

> <JCHEM_PKA_STRONGEST_BASIC>
0.7549751436835741

> <JCHEM_POLAR_SURFACE_AREA>
122.45999999999998

> <JCHEM_REFRACTIVITY>
74.8153

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01606

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03012

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tazobactam

> <SYNONYMS>
Tazobactam; Tazobactamum

> <PRODUCTS>
Jamp-pip/taz; PIPERACILLIN SODIUM and TAZOBACTAM SODIUM; Piperacillin / Tazobactam Powder for Injection; Piperacillin Sodium / Tazobactam Sodium; Piperacillin and Tazobactam; Piperacillin and Tazobactam for Injection; Piperacillin, Tazobactam; Piperacillin/tazobactam for Injection; Tazocin; Tazocin Pws IV 2g Piperacillin-.25g Tazobac.; Tazocin Pws IV 3g Piperacillin-.375g Tazobac; Tazocin Pws IV 4g Piperacillin-.5g Tazobac.; Vpi-piperacillin and Tazobactam for Injection; Zerbaxa; Zosyn; Zosyn Pharmacy Bulk Package; Zosyn in Galaxy Containers

> <SALTS>
Tazobactam sodium

$$$$