Mrv1909 11261921382D          

 36 37  0  0  0  0            999 V2000
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
 10  7  1  6  0  0  0
 11  7  1  1  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
 18  8  1  6  0  0  0
  8 34  1  0  0  0  0
  9 25  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 31  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02307

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)[C@H](CC(O)=O)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])[C@@H](CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1

> <INCHI_KEY>
FOJUHLDAXGNCIP-FHWLQOOXSA-N

> <FORMULA>
C23H27N3O6

> <MOLECULAR_WEIGHT>
441.477

> <EXACT_MASS>
441.189985611

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.22196306072256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.111373496727941

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.950287257876267

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0992776348305364

> <JCHEM_PKA_STRONGEST_BASIC>
7.814427524396115

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
114.84440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02307

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine

$$$$