Mrv1909 11261921432D          

 46 48  0  0  0  0            999 V2000
   -2.4804   -4.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    2.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    3.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    0.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    0.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    3.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -0.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    2.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1949    1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5275    3.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    3.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7660    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -1.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3370   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -0.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  5 38  1  0  0  0  0
  6 29  2  0  0  0  0
  7 34  2  0  0  0  0
  8 12  1  0  0  0  0
  8 42  1  0  0  0  0
 15  9  1  1  0  0  0
  9 21  1  0  0  0  0
  9 44  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 45  1  0  0  0  0
 25 11  1  1  0  0  0
 11 34  1  0  0  0  0
 11 46  1  0  0  0  0
 12 39  2  0  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02313

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H](CCC(=O)OCC)C[C@@H]1CCN([H])C1=O)C(=O)[C@H](CC(=O)[C@@H](N([H])C(=O)C1=NOC(C)=C1)C(C)C)CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24+,28-/m0/s1

> <INCHI_KEY>
LMIUALQNZXJHOG-ROJPAJKQSA-N

> <FORMULA>
C31H41FN4O7

> <MOLECULAR_WEIGHT>
600.688

> <EXACT_MASS>
600.295927839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.274287436062494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (4R)-4-[(2S,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.8230149976666654

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.04185106399855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.498240366471997

> <JCHEM_PKA_STRONGEST_BASIC>
-0.562964751994951

> <JCHEM_POLAR_SURFACE_AREA>
156.7

> <JCHEM_REFRACTIVITY>
156.30480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-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>
DB02313

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate

$$$$