Mrv0541 02231216512D          

 28 29  0  0  1  0            999 V2000
   -5.3501    2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    3.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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  3  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
DB03313

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@H](NC(=O)CCC[C@H]([NH3+])C(O)=O)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p+1/t9-,11+,14-/m0/s1

> <INCHI_KEY>
InChIKey=HOKIDJSKDBPKTQ-PXWWUCIGSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32801664425371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
416.112760385

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H22N3O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-{[(6S,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl}-1-carboxybutan-1-aminium

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-4.357380871384669

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
416.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6875128164097366

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8381321707035365

> <JCHEM_PKA_STRONGEST_BASIC>
9.224805327092685

> <JCHEM_POLAR_SURFACE_AREA>
177.95

> <JCHEM_REFRACTIVITY>
106.71999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalosporin C

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cephalosporin C

$$$$