Mrv1652310201622562D          

 33 35  0  0  1  0            999 V2000
    3.8304    6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    4.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    5.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    6.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    7.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    8.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    9.6529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    8.7141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    8.9601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    7.8983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    8.1443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    5.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    4.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    3.5164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3613    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    3.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    4.6994    0.0000 O   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
  2  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11870

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C2=CC=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1

> <INCHI_KEY>
OJPLJFIFUQPSJR-INIZCTEOSA-N

> <FORMULA>
C22H20F5N3O3

> <MOLECULAR_WEIGHT>
469.412

> <EXACT_MASS>
469.142482331

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.15733683706799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-N'-[(10S)-9-oxo-8-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-N-(2,2,3,3,3-pentafluoropropyl)propanediamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.7797833243333336

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.76292829970715

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.854623668542521

> <JCHEM_PKA_STRONGEST_BASIC>
-4.497249429412468

> <JCHEM_POLAR_SURFACE_AREA>
87.30000000000001

> <JCHEM_REFRACTIVITY>
109.41720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-N'-[(10S)-9-oxo-8-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-N-(2,2,3,3,3-pentafluoropropyl)propanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11870

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
RG-4733

$$$$