Mrv0541 02231216072D          

 43 45  0  0  1  0            999 V2000
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    6.2321   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2229   -1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2137   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -3.2968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0247   -3.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7439   -2.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -3.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -4.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045   -3.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081   -4.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1953   -4.5553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7897   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916   -3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1860   -2.6104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9879   -1.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9156    0.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797    0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0478    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768   -3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -5.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971   -6.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -7.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155   -7.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -6.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063   -5.6994    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
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 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02313

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=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>
InChIKey=LMIUALQNZXJHOG-TYFYUWPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.49151965665703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
600.295927891

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H41FN4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (4S)-4-[(2R,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_MASS>
600.6782

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.977507197074008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.496299542062147

> <JCHEM_PKA_STRONGEST_BASIC>
0.15326882167610256

> <JCHEM_POLAR_SURFACE_AREA>
156.7

> <JCHEM_REFRACTIVITY>
156.30479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (4S)-4-[(2R,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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester

$$$$