89683805
  -OEChem-10061700343D

 50 52  0     0  0  0  0  0  0999 V2000
    3.1996   -4.5386    0.2932 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -2.6445   -0.7582 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -2.6720    1.4067 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.5742   -1.7180 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    0.4705    0.1487 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    0.0624   -1.3721 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534    1.2593   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    1.0406   -0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.4215    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    1.9549    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    2.8054    0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.4795    0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.9313    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    3.1433    0.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    0.4861   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646   -0.0416   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -0.6930   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0535    1.3666    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.8501    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.5299    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    1.6928    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -1.8634    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    2.9183    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -2.9711    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.9437   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -3.1712    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    4.0052    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.1013   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -4.2294    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -4.3400    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    4.0705    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -3.2523    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    1.0748   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.6316   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458   -0.6987    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -1.3012   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.8362    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1029    1.6815    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7148   -0.3414   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6141   -1.3361    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661    2.2905    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.9998   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7677    1.5889   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    3.6811    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -2.9018   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.1039   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    4.7833    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -5.1222    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -5.3211    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    4.8978    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 43  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 44  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 13 26  1  0  0  0  0
 14 28  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 29  2  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 27 47  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13874

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)

> <INCHI_KEY>
DYLUUSLLRIQKOE-UHFFFAOYSA-N

> <FORMULA>
C19H17F6N7O

> <MOLECULAR_WEIGHT>
473.383

> <EXACT_MASS>
473.139877173

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40651764354215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.586206418333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.293808546973825

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.370991498413542

> <JCHEM_PKA_STRONGEST_BASIC>
3.8184734117347268

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
118.37160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$