FBD
  Mrv0541 02241213372D          

 29 29  0  0  0  0            999 V2000
   -5.4018    1.1593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -0.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.0782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4005    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4573    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -0.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  6  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 11 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  6  0  0  0
 19 29  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07754

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)N[C@@]([H])(CSCC1=CC=C(F)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=IDTMSHGCAZPVLC-RYUDHWBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08084339316234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
402.089699867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19FN2O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.0228209346666668

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
402.395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6934138184875573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1051273774986066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5006443192236376

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
92.13889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid

$$$$