Mrv1909 05201914332D          

 32 34  0  0  1  0            999 V2000
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   -3.4468    4.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    3.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7069    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14898

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C2CN(CCN2C(=N1)C(F)(F)F)C(=O)C[C@H](N)CC1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1

> <INCHI_KEY>
WIIAMRXFUJLYEF-SNVBAGLBSA-N

> <FORMULA>
C19H18F6N4O3

> <MOLECULAR_WEIGHT>
464.368

> <EXACT_MASS>
464.128309434

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.13196250445858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.2538298973333335

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784932285559487

> <JCHEM_POLAR_SURFACE_AREA>
90.45

> <JCHEM_REFRACTIVITY>
99.48219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14898

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Retagliptin

$$$$