Mrv1909 12171900052D          

 37 39  0  0  0  0            999 V2000
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 23  2  0  0  0  0
  9  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
 11  7  1  1  0  0  0
  7 23  1  0  0  0  0
  7 37  1  0  0  0  0
  8 33  1  0  0  0  0
  8 35  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02128

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](CCC1=CC=CC=C1)C(=O)CO)C(=O)OCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1

> <INCHI_KEY>
QCUBCTPTNWPFBC-ZEQRLZLVSA-N

> <FORMULA>
C27H29N3O5

> <MOLECULAR_WEIGHT>
475.5363

> <EXACT_MASS>
475.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00524788484006165

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02593991566367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pyridin-3-yl)methyl N-[(1S)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
3.0993069943333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.387216410763374

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.41782471430882

> <JCHEM_PKA_STRONGEST_BASIC>
4.722634640636851

> <JCHEM_POLAR_SURFACE_AREA>
117.62000000000002

> <JCHEM_REFRACTIVITY>
130.41010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02128

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester

> <SYNONYMS>
N-[(3S)-1-hydroxy-2-oxo-5-phenyl-3-pentanyl]-Nα-[(3-pyridinylmethoxy)carbonyl]-L-phenylalaninamide

$$$$