Mrv1652310211600542D          

 33 35  0  0  1  0            999 V2000
    0.3302   -3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -3.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -2.9179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    1.1445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -5.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -5.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -4.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -5.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -4.0465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -5.2088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -3.9448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12563

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(Cl)C=CC=C1C1=CC=C([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1

> <INCHI_KEY>
WZZIQHIQMWJNLU-LLVKDONJSA-N

> <FORMULA>
C22H19ClF4N2O4

> <MOLECULAR_WEIGHT>
486.85

> <EXACT_MASS>
486.0969475

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43376014916092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-chloro-3'-fluoro-4'-[(1R)-1-{[1-(2,2,2-trifluoroacetamido)cyclopropyl]formamido}ethyl]-[1,1'-biphenyl]-2-carboxylate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.452641902666667

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.947036660137481

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.442925147601539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26431492712533

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
111.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-chloro-3'-fluoro-4'-[(1R)-1-{[1-(2,2,2-trifluoroacetamido)cyclopropyl]formamido}ethyl]-[1,1'-biphenyl]-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12563

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-0686

$$$$