Mrv1572004011623462D          

 40 42  0  0  0  0            999 V2000
   -6.1609    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    0.0344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4452    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1596    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    1.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    0.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -0.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -0.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    1.5739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    1.9634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    0.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  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 20  2  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 14 24  1  6  0  0  0
 24 16  2  0  0  0  0
 25 13  2  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 16 27  1  4  0  0  0
 28 17  2  0  0  0  0
 29 19  2  0  0  0  0
 30 21  2  0  0  0  0
 31  4  1  0  0  0  0
 31  6  1  0  0  0  0
 32  5  1  0  0  0  0
 32 25  1  0  0  0  0
 33  9  1  0  0  0  0
 33 21  1  0  0  0  0
 34 10  1  0  0  0  0
 34 19  1  0  0  0  0
 35 10  1  0  0  0  0
 35 21  1  0  0  0  0
 36  7  1  0  0  0  0
 36 18  1  0  0  0  0
 37  8  1  0  0  0  0
 37 20  1  0  0  0  0
 38 10  1  0  0  0  0
 14 39  1  1  0  0  0
 18 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001354

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(C)(OC(=O)OC(C)C)OC(=O)C1=C(COC)CS[C@@]2([H])N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1

> <INCHI_KEY>
LTINZAODLRIQIX-FBXRGJNPSA-N

> <FORMULA>
C21H27N5O9S2

> <MOLECULAR_WEIGHT>
557.59

> <EXACT_MASS>
557.125019817

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
55.20868429967197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)-N-[(6R,7R)-3-(methoxymethyl)-8-oxo-2-[(1-{[(propan-2-yloxy)carbonyl]oxy}ethoxy)carbonyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.1706189743333337

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.143724898698007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7275983871560583

> <JCHEM_PKA_STRONGEST_BASIC>
0.7235890753053077

> <JCHEM_POLAR_SURFACE_AREA>
181.42999999999995

> <JCHEM_REFRACTIVITY>
144.67439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simplicef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001354

> <NAME>
Cefpodoxime proxetil

> <DRUG_DRUGBANK_ID>
DB01416

> <DRUG_NAME>
Cefpodoxime

> <CAS_NUMBER>
87239-81-4

> <UNII>
2TB00A1Z7N

$$$$