Mrv1718009151814572D          

 43 45  0  0  0  0            999 V2000
   -1.5852    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.2288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3686   -0.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447   -1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392   -2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3318   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5300   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9355   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.3432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    0.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337   -1.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 23 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06508

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)COC1=CC=CC=C1C)C(=O)N[C@@H](CC1=CC=C(OC(=O)N2CCC(CC2)C(N)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40N4O8/c1-19(2)16-24(33-27(36)18-42-26-7-5-4-6-20(26)3)29(38)34-25(30(39)40)17-21-8-10-23(11-9-21)43-31(41)35-14-12-22(13-15-35)28(32)37/h4-11,19,22,24-25H,12-18H2,1-3H3,(H2,32,37)(H,33,36)(H,34,38)(H,39,40)/t24-,25-/m0/s1

> <INCHI_KEY>
RZMCXMNNXGCFQG-DQEYMECFSA-N

> <FORMULA>
C31H40N4O8

> <MOLECULAR_WEIGHT>
596.681

> <EXACT_MASS>
596.284614264

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.44640737583547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[4-(4-carbamoylpiperidine-1-carbonyloxy)phenyl]-2-[(2S)-4-methyl-2-[2-(2-methylphenoxy)acetamido]pentanamido]propanoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.631613380666665

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.144311542039587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4807224595452015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4618289817986967

> <JCHEM_POLAR_SURFACE_AREA>
177.35999999999999

> <JCHEM_REFRACTIVITY>
156.341

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[4-(4-carbamoylpiperidine-1-carbonyloxy)phenyl]-2-[(2S)-4-methyl-2-[2-(2-methylphenoxy)acetamido]pentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06508

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GW-559090

$$$$