25118925
  -OEChem-10051722513D

 51 55  0     0  0  0  0  0  0999 V2000
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   -4.1598   -3.0350    1.0140 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5034   -3.3890   -0.6586 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1451    3.1797    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5069   -0.8430   -0.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -3.4906    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    1.8453    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.0387   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.4983    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.9301   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.3917    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.9757    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933    0.1608   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    2.9500    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.5938    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -1.2088   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    4.4662    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913    0.8905   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -1.6227   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178   -2.4049    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    0.4601   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.4359    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    1.5313   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -1.1216   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.8456   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -0.4809   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   -2.5399    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    2.6251    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    3.0127   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.2791   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.3254    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    0.3681    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    1.9865   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    2.7761    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.1126    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -0.6035    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    3.7483    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2291    4.6545   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(N=C1C1CCN(CC1)C1=C2C=NNC2=NC=N1)C1=CC=C(F)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)

> <INCHI_KEY>
FYXRSVDHGLUMHB-UHFFFAOYSA-N

> <FORMULA>
C21H19F4N7

> <MOLECULAR_WEIGHT>
445.426

> <EXACT_MASS>
445.163806292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25416128242812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9943598263333326

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.164994489743373

> <JCHEM_PKA_STRONGEST_BASIC>
5.91909210484495

> <JCHEM_POLAR_SURFACE_AREA>
75.52000000000001

> <JCHEM_REFRACTIVITY>
112.47480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl}-1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

> <JCHEM_VEBER_RULE>
0

$$$$