Mrv1652310201623082D          

 27 30  0  0  1  0            999 V2000
   -2.1349   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5292   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1167   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -2.0964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    0.7615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  1  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
 21 26  1  0  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11992

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)N1C=C2CN(CC2=N1)[C@H]1CO[C@@H]([C@@H](N)C1)C1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1

> <INCHI_KEY>
MKMPWKUAHLTIBJ-ISTRZQFTSA-N

> <FORMULA>
C17H20F2N4O3S

> <MOLECULAR_WEIGHT>
398.43

> <EXACT_MASS>
398.12241802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4248248777824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-{2-methanesulfonyl-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}oxan-3-amine

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.10002736666666717

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.811671485626146

> <JCHEM_POLAR_SURFACE_AREA>
90.45

> <JCHEM_REFRACTIVITY>
95.1375

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-{2-methanesulfonyl-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}oxan-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11992

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Omarigliptin

> <SYNONYMS>
Omarigliptin

$$$$