Mrv1909 01122019432D          

 37 39  0  0  0  0            999 V2000
    0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  6  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04287

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CCC(O)=O)CC1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)CCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1

> <INCHI_KEY>
KWLUIYFCMHKLKY-NDEPHWFRSA-N

> <FORMULA>
C31H37NO4

> <MOLECULAR_WEIGHT>
487.6298

> <EXACT_MASS>
487.272258677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981801387269758

> <JCHEM_AVERAGE_POLARIZABILITY>
56.667502559023376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-5-[4-(benzyloxy)phenyl]-4-(7-phenylheptanamido)pentanoic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.893931376000001

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.58200815384381

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.260829577525134

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9659394097774975

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
142.74209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04287

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
KH064

> <SYNONYMS>
(S)-5-(4-Benzyloxy-phenyl)-4-(7-phenyl-heptanoylamino)-pentanoic acid; 5-(4-Benzyloxyphenyl)-4S-(7-phenylheptanoylamino)pentanoic acid

$$$$