1416
  Mrv0541 02231215282D          

 29 31  0  0  1  0            999 V2000
    4.5080   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -1.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0160   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 15 10  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01416

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1

> <INCHI_KEY>
WYUSVOMTXWRGEK-HBWVYFAYSA-N

> <FORMULA>
C15H17N5O6S2

> <MOLECULAR_WEIGHT>
427.455

> <EXACT_MASS>
427.062024681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997245100350028

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90027808425812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.2742580310875333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.085544807648334

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.750604325284891

> <JCHEM_PKA_STRONGEST_BASIC>
3.606603116667934

> <JCHEM_POLAR_SURFACE_AREA>
156.44000000000003

> <JCHEM_REFRACTIVITY>
100.708

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01416

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Cefpodoxime

> <SYNONYMS>
Cefpodoxima; Cefpodoxime; Cefpodoximum

> <PRODUCTS>
Cefpodoxime Proxetil; Orelox; Vantin

> <INTERNATIONAL_BRANDS>
Banan; Doxef

> <SALTS>
Cefpodoxime proxetil; Cefpodoxime sodium

$$$$