Mrv1902 04101915472D          

 32 32  0  0  0  0            999 V2000
   -1.8141   -0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    0.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3797   -0.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7765    1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.4052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9193   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.0028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6560   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  4  3  2  0  0  0  0
  2  5  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 10  2  0  0  0  0
  9 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  2  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07744

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1

> <INCHI_KEY>
SUUHZYLYARUNIA-YEWWUXTCSA-N

> <FORMULA>
C21H28FN3O7

> <MOLECULAR_WEIGHT>
453.467

> <EXACT_MASS>
453.191128417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.68769224003205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-5-fluoro-4-oxopentanoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.1600141090000007

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.079432205338247

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.130675333747508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.996931540547594

> <JCHEM_POLAR_SURFACE_AREA>
150.9

> <JCHEM_REFRACTIVITY>
109.36430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-5-fluoro-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Z-Val-Ala-Asp fluoromethyl ketone

> <SYNONYMS>
N-[(Benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxo-2-butanyl]-L-alaninamide; Z-VAD-FMK

$$$$