Mrv1909 12152018032D          

 34 36  0  0  0  0            999 V2000
   -4.3935    1.5884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    1.2864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    2.7154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.8259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.6989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    3.1279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    4.0634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    3.2384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    3.2384    0.0000 F   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16036

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C(OC(=O)N1CCN(CC2=CC=C(C=C2N2CCCC2)C(F)(F)F)CC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2

> <INCHI_KEY>
SQZJGTOZFRNWCX-UHFFFAOYSA-N

> <FORMULA>
C20H22F9N3O2

> <MOLECULAR_WEIGHT>
507.401

> <EXACT_MASS>
507.156830427

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1881143517872603

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2126718493581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoropropan-2-yl 4-{[2-(pyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.969596986666668

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.008535126380947

> <JCHEM_PKA_STRONGEST_BASIC>
6.365100085872835

> <JCHEM_POLAR_SURFACE_AREA>
36.02

> <JCHEM_REFRACTIVITY>
105.05930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16036

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABX-1431

$$$$