Mrv1909 11111921352D          

 29 30  0  0  0  0            999 V2000
    1.0728    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    0.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3554    0.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0728    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.4198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  2  0  0  0  0
  4  9  1  6  0  0  0
 10  3  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14 19  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21  6  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
  7 24  1  1  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 26  2  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 14 18  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08775

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C21H23FN2O5/c1-14(19(26)12-22)23-20(27)18(11-15-7-9-17(25)10-8-15)24-21(28)29-13-16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,23,27)(H,24,28)/t14-,18-/m0/s1

> <INCHI_KEY>
RYABQRLJLIHDIP-KSSFIOAISA-N

> <FORMULA>
C21H23FN2O5

> <MOLECULAR_WEIGHT>
402.4161

> <EXACT_MASS>
402.159100061

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.509997997810245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.8036108410000007

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.694431303782226

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50348008085765

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4686456384495035

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
103.63580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzoyl-tyrosine-alanine-fluoro-methyl ketone

$$$$