Mrv1572004221604512D          

 37 37  0  0  1  0            999 V2000
    3.2020    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    0.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7231    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    0.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7231    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -4.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -2.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -0.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.3008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3894   -1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    1.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    2.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    2.9508    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7800   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.0633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -3.4043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 13 22  1  6  0  0  0
 22 15  2  0  0  0  0
 23 12  2  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 15 26  1  4  0  0  0
 27 16  2  0  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 30  2  1  0  0  0  0
 30 23  1  0  0  0  0
 31  8  1  0  0  0  0
 31 17  1  0  0  0  0
 32  9  1  0  0  0  0
 32 19  1  0  0  0  0
 13 36  1  1  0  0  0
 17 37  1  1  0  0  0
M  CHG  2  25   1  29  -1
M  END
> <DATABASE_ID>
CHEM018433

> <DATABASE_NAME>
chemdb

> <SMILES>
O.Cl.Cl.[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@@]2([H])N=C(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>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.336353851225425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-3.3828588738050787

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.934247883298508

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.288537371234295

> <JCHEM_PKA_STRONGEST_BASIC>
0.7238405118851141

> <JCHEM_POLAR_SURFACE_AREA>
150.5

> <JCHEM_REFRACTIVITY>
155.28599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefepim hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cefepime chloride hydrochloride hydrate

> <CAS>
123171-59-5

$$$$