Mrv1652312081619462D          

 37 39  0  0  1  0            999 V2000
   -2.8177   -3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -3.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -4.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -4.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -5.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -4.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -4.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -5.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -4.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -4.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1836   -5.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -5.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -6.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -7.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -6.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -5.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -3.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -4.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -4.2161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1239   -4.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3374   -3.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -2.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -3.5896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4569   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -4.8790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464   -4.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -2.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345   -2.9408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2584   -2.9840    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  2  36  -1  37   1
M  END
> <DATABASE_ID>
DBSALT001067

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C2=CC=CC=C2)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1

> <INCHI_KEY>
WCMIIGXFCMNQDS-IDYPWDAWSA-M

> <FORMULA>
C23H26N5NaO7S

> <MOLECULAR_WEIGHT>
539.54

> <EXACT_MASS>
539.14506365

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.77537511000819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-0.2584901896666671

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.567764926843543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485065496347821

> <JCHEM_PKA_STRONGEST_BASIC>
-4.256401656507363

> <JCHEM_POLAR_SURFACE_AREA>
159.26

> <JCHEM_REFRACTIVITY>
137.13379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium piperacillin(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001067

> <NAME>
Piperacillin sodium

> <DRUG_DRUGBANK_ID>
DB00319

> <DRUG_NAME>
Piperacillin

> <CAS_NUMBER>
59703-84-3

> <UNII>
M98T69Q7HP

$$$$