GGO
  Mrv0541 02241213402D          

 30 33  0  0  0  0            999 V2000
    0.6165    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    1.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    1.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0454    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    0.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1889   -2.1946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.3696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    1.1054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 20  2  0  0  0  0
  7 27  1  0  0  0  0
 24  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  2  0  0  0  0
 13 12  1  6  0  0  0
 13 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  1  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07830

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CN(CCC2=CC=C3OCOC3=C2)C(=O)C[C@]1([H])C1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1

> <INCHI_KEY>
DIRIFWIKLRTNMB-DYVFJYSZSA-N

> <FORMULA>
C20H19F3N2O3

> <MOLECULAR_WEIGHT>
392.3717

> <EXACT_MASS>
392.134777099

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.986471840532584

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47584604117528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.4701004266666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.862845883956329

> <JCHEM_POLAR_SURFACE_AREA>
64.78999999999999

> <JCHEM_REFRACTIVITY>
95.12490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE

$$$$