
 CHEMBL3973097

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.6993    1.4620   -0.8351 C   0  0  0  0  0
   -0.8084    1.6244   -0.6992 C   0  0  0  0  0
   -1.4520    0.3142   -0.6527 N   0  0  0  0  0
   -0.9789   -0.5410    0.4403 C   0  0  0  0  0
    0.5160   -0.8323    0.2509 C   0  0  0  0  0
    1.2340    0.5308    0.2447 C   0  0  0  0  0
    2.5738    0.4083    0.0721 F   0  0  0  0  0
    1.0732    1.1412    1.4554 F   0  0  0  0  0
    0.9467   -1.6812    1.3293 O   0  0  0  0  0
    2.0760   -2.4221    1.0388 C   0  0  0  0  0
    2.6514   -2.3135   -0.1751 N   0  0  0  0  0
    3.7664   -3.0208   -0.4146 C   0  0  0  0  0
    4.3990   -2.8907   -1.6441 C   0  0  0  0  0
    5.5634   -3.6010   -1.9486 C   0  0  0  0  0
    6.1113   -4.4671   -1.0087 C   0  0  0  0  0
    5.4971   -4.6146    0.2337 C   0  0  0  0  0
    4.3292   -3.8928    0.5395 C   0  0  0  0  0
    3.6904   -4.0017    1.7823 C   0  0  0  0  0
    2.5486   -3.2499    2.0396 C   0  0  0  0  0
   -2.2492   -0.0858   -1.7390 C   0  0  0  0  0
   -2.5080    0.6966   -2.6565 O   0  0  0  0  0
   -2.7717   -1.4759   -1.8284 C   0  0  0  0  0
   -1.9523   -2.5124   -1.4534 N   0  0  0  0  0
   -2.3990   -3.7833   -1.5703 C   0  0  0  0  0
   -3.6385   -4.1506   -2.0723 C   0  0  0  0  0
   -4.4390   -3.0862   -2.4742 C   0  0  0  0  0
   -4.0433   -1.7508   -2.3664 C   0  0  0  0  0
   -5.0583   -0.9301   -2.8246 N   0  0  0  0  0
   -6.0163   -1.7281   -3.2306 C   0  0  0  0  0
   -5.6931   -3.0381   -3.0313 N   0  0  0  0  0
    0.9524    1.0553   -1.8217 H   0  0  0  0  0
    1.1853    2.4408   -0.7571 H   0  0  0  0  0
   -1.1888    2.2331   -1.5250 H   0  0  0  0  0
   -1.0574    2.1493    0.2306 H   0  0  0  0  0
   -1.1474   -0.0017    1.3825 H   0  0  0  0  0
   -1.5599   -1.4575    0.5465 H   0  0  0  0  0
    0.6332   -1.3325   -0.7197 H   0  0  0  0  0
    3.9776   -2.2110   -2.3806 H   0  0  0  0  0
    6.0374   -3.4706   -2.9181 H   0  0  0  0  0
    7.0178   -5.0212   -1.2408 H   0  0  0  0  0
    5.9358   -5.2901    0.9642 H   0  0  0  0  0
    4.0832   -4.6588    2.5533 H   0  0  0  0  0
    2.0446   -3.3051    2.9970 H   0  0  0  0  0
   -1.6966   -4.5434   -1.2340 H   0  0  0  0  0
   -3.9464   -5.1852   -2.1494 H   0  0  0  0  0
   -6.9550   -1.4176   -3.6708 H   0  0  0  0  0
   -6.2741   -3.8308   -3.2638 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3973097

>  <PubChem CID>
90298275

>  <Formula>
C21H17F2N5O2

>  <Molecular Weight>
409.397000

>  <IUPAC Name>
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-imidazo[4,5-c]pyridin-4-yl)methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CC(C1(F)F)OC2=NC3=CC=CC=C3C=C2)C(=O)C4=NC=CC5=C4N=CN5

>  <Isomeric SMILES>
C1CN(C[C@@H](C1(F)F)OC2=NC3=CC=CC=C3C=C2)C(=O)C4=NC=CC5=C4N=CN5

>  <InChI Std. ID>
InChI=1S/C21H17F2N5O2/c22-21(23)8-10-28(20(29)19-18-15(7-9-24-19)25-12-26-18)11-16(21)30-17-6-5-13-3-1-2-4-14(13)27-17/h1-7,9,12,16H,8,10-11H2,(H,25,26)/t16-/m0/s1

>  <InChI Key>
FEAVKDCRHLEQNS-INIZCTEOSA-N

