Mrv0541 02231215282D          
 
 28 30  0  0  1  0            999 V2000
   23.9060  -11.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9060  -12.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -11.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0810  -11.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0810  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -11.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -12.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -13.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379  -11.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2122  -11.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9060  -10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8623  -11.7523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072  -12.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9417  -12.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9378  -10.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9037  -14.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3445  -14.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5996  -13.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6355  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6356   -9.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3442   -8.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9084   -8.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  6  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3492

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6S2/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)/b6-1-/t10-,13-/m1/s1

> <INCHI_KEY>
UNJFKXSSGBWRBZ-BJCIPQKHSA-N

> <FORMULA>
C15H14N4O6S2

> <MOLECULAR_WEIGHT>
410.425

> <EXACT_MASS>
410.03547558

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4976253702732

> <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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.4103965935757559

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6806930376855

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.98685022221115

> <JCHEM_PKA_STRONGEST_BASIC>
4.686058579408637

> <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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3492

> <NAME>
Cephalosporin

> <CAS>
97519-39-6

> <SYNONYMS>
(+)-(6R,7R)-7-((Z)-2-(2-amino-4-Thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid; Cedax; Ceftibutene; Ceftibuteno; Ceftibutenum; cis-Ceftibuten

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Cephalosporin; Anti-Bacterial Agent; Synthetic Compound

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