Mrv1652312081619462D          

 29 29  0  0  1  0            999 V2000
   -1.5909   -2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -1.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -2.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -3.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -0.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5034    0.1831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5034    1.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    1.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.2294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    2.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    2.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001212

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.NC1=NC(=CS1)C(=C\CC(O)=O)\C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1

> <INCHI_KEY>
SSWTVBYDDFPFAF-DKOGRLLHSA-N

> <FORMULA>
C15H18N4O8S2

> <MOLECULAR_WEIGHT>
446.45

> <EXACT_MASS>
446.056605904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.797174672798036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.4101393504195108

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.68062113809377

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9866541696035127

> <JCHEM_PKA_STRONGEST_BASIC>
4.686028565208696

> <JCHEM_POLAR_SURFACE_AREA>
162.92

> <JCHEM_REFRACTIVITY>
97.02379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftibuten dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001212

> <NAME>
Ceftibuten dihydrate

> <DRUG_DRUGBANK_ID>
DB01415

> <DRUG_NAME>
Ceftibuten

> <CAS_NUMBER>
118081-34-8

> <UNII>
62F4443RWP

$$$$