Mrv1572004221604512D          

 44 42  0  0  1  0            999 V2000
   -3.9963    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1005    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    0.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1005    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -2.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -1.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.3757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3861    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -1.1994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.1382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -3.5428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -5.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.8664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -0.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 14 25  1  6  0  0  0
 25 16  2  0  0  0  0
 26 13  2  0  0  0  0
 27  6  2  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 16 29  1  4  0  0  0
 30 17  2  0  0  0  0
 31 19  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  2  0  0  0  0
 34 20  1  0  0  0  0
 35 22  1  0  0  0  0
 35 26  1  0  0  0  0
 36  9  1  0  0  0  0
 36 18  1  0  0  0  0
 37 10  1  0  0  0  0
 37 21  1  0  0  0  0
 14 43  1  1  0  0  0
 18 44  1  1  0  0  0
M  CHG  2  27   1  34  -1
M  END
> <DATABASE_ID>
DBSALT001024

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC(C)(C)C([O-])=O)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1

> <INCHI_KEY>
NMVPEQXCMGEDNH-TZVUEUGBSA-N

> <FORMULA>
C22H32N6O12S2

> <MOLECULAR_WEIGHT>
636.65

> <EXACT_MASS>
636.151962842

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.03082684749686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-2-carboxy-7-{[(2Z)-2-[(1-carboxylato-1-methylethoxy)imino]-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium pentahydrate

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.524770723805079

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3463742279824524

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8194910262821993

> <JCHEM_PKA_STRONGEST_BASIC>
0.715538211667126

> <JCHEM_POLAR_SURFACE_AREA>
191.67999999999998

> <JCHEM_REFRACTIVITY>
157.19159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftazidime pentahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001024

> <NAME>
Ceftazidime pentahydrate

> <DRUG_DRUGBANK_ID>
DB00438

> <DRUG_NAME>
Ceftazidime

> <CAS_NUMBER>
78439-06-2

> <UNII>
9M416Z9QNR

$$$$