Mrv1718010051811372D          

 27 29  0  0  0  0            999 V2000
   -2.0817   -4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    3.4191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5297    2.0916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0616    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    4.1728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    0.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    2.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    2.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    4.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  1  0  0  0
 15 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 13 19  1  1  0  0  0
 20 10  3  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 14 22  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 13 26  1  6  0  0  0
 14 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06127

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(F)CN(C(=O)CNC23CCC(CC2)(CC3)C(=O)OCC)[C@@]([H])(C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/t13-,14-,17?,18?/m0/s1

> <INCHI_KEY>
AKFNKZFJBFQFAA-DIOPXHOYSA-N

> <FORMULA>
C18H26FN3O3

> <MOLECULAR_WEIGHT>
351.422

> <EXACT_MASS>
351.195819872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.172607465962244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)bicyclo[2.2.2]octane-1-carboxylate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.7981302979999996

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.461012105531015

> <JCHEM_POLAR_SURFACE_AREA>
82.43

> <JCHEM_REFRACTIVITY>
88.4014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)bicyclo[2.2.2]octane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06127

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bisegliptin

> <SYNONYMS>
Bisegliptin

$$$$