Mrv0541 02231217352D          

 36 38  0  0  1  0            999 V2000
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    1.9453   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -4.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -7.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1526   -8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -8.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -7.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -7.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -7.2172    0.0000 C   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
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  8 21  1  0  0  0  0
  6 22  1  1  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04287

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(=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-/m1/s1

> <INCHI_KEY>
InChIKey=KWLUIYFCMHKLKY-MUUNZHRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48505097990472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
487.272258677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H37NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.893931376000001

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
487.6298

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.582008153846783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.260860946153074

> <JCHEM_PKA_STRONGEST_BASIC>
0.22164322431225358

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid

$$$$