16654980
  -OEChem-01132015083D

 50 53  0     0  0  0  0  0  0999 V2000
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    1.7656    0.8486    2.1494 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -1.3204    2.0995 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -4.2599    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    5.0670    0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -2.1530   -0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    2.5058   -0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    0.1954   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.1293   -0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -0.3383   -2.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936   -0.5059   -1.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -2.0241   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -3.1391    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    3.5669    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    2.6873   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.0333   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -3.4046   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -4.4601    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.2167   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    4.9300   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    4.0976   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.2579   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.1281   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -0.2251   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -0.2990    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -0.2482   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -0.3927    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.2821    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.4084   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.5379    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -1.4114   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -2.7544    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -3.3167    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    3.4889    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    3.4897    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    2.5263    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959    1.9776   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -3.8633   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -3.3238   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -5.1607    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -4.9255   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    5.7243    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    5.0792   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    4.2419   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    4.2756   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -2.2533   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.1935   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -0.4534    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195   -0.5113   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -0.1377   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC(=C(C=N1)C1=NC(=NC(=C1)N1CCOCC1)N1CCOCC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

> <INCHI_KEY>
CWHUFRVAEUJCEF-UHFFFAOYSA-N

> <FORMULA>
C18H21F3N6O2

> <MOLECULAR_WEIGHT>
410.3935

> <EXACT_MASS>
410.167808561

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5001365416667531

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25452371834102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.5608491403333336

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.935510292389047

> <JCHEM_POLAR_SURFACE_AREA>
89.63000000000001

> <JCHEM_REFRACTIVITY>
103.5829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

$$$$