Mrv0541 02231217172D          

 24 25  0  0  1  0            999 V2000
   -3.3865    3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    3.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5792    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    3.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5155    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    3.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0879    3.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    5.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    4.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03938

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(N2[C@@H](SC1)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9+,12-/m0/s1

> <INCHI_KEY>
InChIKey=NNQIJOYQWYKBOW-VMAXQDLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00748211653218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
357.099456045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R)-7-[(5S)-5-amino-5-carboxypentanamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.499113405682439

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
357.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.819193182274504

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.839858690120014

> <JCHEM_PKA_STRONGEST_BASIC>
9.225032646479196

> <JCHEM_POLAR_SURFACE_AREA>
150.02999999999997

> <JCHEM_REFRACTIVITY>
84.50099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deacetoxycephalosporin-C

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deacetoxycephalosporin-C

$$$$