44193830
  -OEChem-05201910333D

 50 52  0     1  0  0  0  0  0999 V2000
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   -3.6534    2.3689   -1.8984 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.8571    0.7731 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    1.9765    1.6510 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    4.0089    1.2493 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.3315   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -2.5909    1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -3.5580    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.8515   -1.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.3175   -1.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.2633    0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -2.9504    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.1819   -2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    1.0983   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -1.7186   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.9740   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.0518   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -2.2310   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    0.7050   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -1.7950   -0.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4039   -1.3105    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.3478    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    2.0531   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.0868    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -2.5692    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.1238    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.3749    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    1.6997    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    2.4486    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.7365    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -3.7984    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -0.3417   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    0.7719   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    1.7336   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    1.7333   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -2.1178   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.5498   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -2.8134   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -2.9360   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.0084   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -2.0278    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -1.4361    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -2.6860    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -3.2245   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.4199    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.2558    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -3.6442    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -4.0314    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -4.6213    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14898

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WIIAMRXFUJLYEF-SNVBAGLBSA-N/SDF?record_type=3d

> <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

$$$$