Mrv1902 02111917462D          

 36 36  0  0  1  0            999 V2000
   -3.5640   -1.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.6183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.6353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.0442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    2.2522    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0608    2.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    0.6021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6318    0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -0.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.2228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7999   -0.2262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3462    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 26  1  0  0  0  0
 12 28  1  0  0  0  0
 25 13  1  1  0  0  0
 13 30  1  0  0  0  0
 14 31  2  0  0  0  0
 15 32  1  0  0  0  0
 15 34  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DBSALT000920

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1

> <INCHI_KEY>
LRAJHPGSGBRUJN-OMIVUECESA-N

> <FORMULA>
C19H28Cl2N6O6S2

> <MOLECULAR_WEIGHT>
571.49

> <EXACT_MASS>
570.0888804

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52971026493263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium hydrate dihydrochloride

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-4.219336860956763

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.15042078124019

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.82288357808893

> <JCHEM_PKA_STRONGEST_BASIC>
3.6170602131440495

> <JCHEM_POLAR_SURFACE_AREA>
150.04

> <JCHEM_REFRACTIVITY>
141.97529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefepime hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000920

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000919

> <NAME>
Cefepime hydrochloride

> <DRUG_DRUGBANK_ID>
DB01413

> <DRUG_NAME>
Cefepime

> <CAS_NUMBER>
123171-59-5

> <UNII>
I8X1O0607P

$$$$