PF2
  Mrv0541 02241214032D          

 28 31  0  0  0  0            999 V2000
    4.2277    2.5919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    1.5418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0174    1.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    0.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5903   -0.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -1.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -2.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  6  0  0  0
 10 27  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 28  1  1  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08382

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1

> <INCHI_KEY>
QWEWGXUTRTXFRF-KBPBESRZSA-N

> <FORMULA>
C17H24F2N6O

> <MOLECULAR_WEIGHT>
366.4089

> <EXACT_MASS>
366.19796583

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9974635374834654

> <JCHEM_AVERAGE_POLARIZABILITY>
36.625443094236346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.3972533720000003

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.376867081513847

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
93.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08382

> <SECONDARY_ACCESSION_NUMBERS>
DB12502

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gosogliptin

> <SYNONYMS>
2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine; Gosogliptin

$$$$