59422203
  -OEChem-10051722483D

 47 49  0     1  0  0  0  0  0999 V2000
   -1.8401    4.3823    0.2066 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    2.8387    1.7259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    2.4585   -0.0251 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    0.4857   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -1.4969    0.7303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    1.1106   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.9497    0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    0.1939   -2.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.0138    2.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    0.5007   -1.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.2801   -0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3355   -2.2792   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -1.5280   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    0.1823   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -3.7461   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -1.3314    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    2.5326   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.4076   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -1.5701    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -0.8121    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.1821    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    0.1914   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.1682   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    3.0515    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.3937    2.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.2494    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    0.0611    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    0.4190   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -2.1214   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -2.1042   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -1.4269   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.8160   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -2.5216   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.0824    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -4.0194   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -3.9933   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -4.3815   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    0.7937    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    2.7530   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    3.0176    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.8754    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.2209   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -1.5575    3.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    0.4270   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -0.5311    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    0.0234    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.6642   -0.5837 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
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
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  6 17  1  0  0  0  0
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  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
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 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12566

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@](C)(NC1=CC=NC(=N1)C1=CNC2=NC=CC=C12)C(=O)NCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1

> <INCHI_KEY>
ASUGUQWIHMTFJL-QGZVFWFLSA-N

> <FORMULA>
C18H19F3N6O

> <MOLECULAR_WEIGHT>
392.386

> <EXACT_MASS>
392.157243745

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18705468665652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-methyl-2-[(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.0220929376666668

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.08973388910642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759364487301633

> <JCHEM_PKA_STRONGEST_BASIC>
4.996658067128944

> <JCHEM_POLAR_SURFACE_AREA>
95.58999999999999

> <JCHEM_REFRACTIVITY>
109.50769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methyl-2-[(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$