
 CHEMBL3354942

 50 54  0  0  0  0  0  0  0  0999 V2000
    4.3754   -0.2926    1.3566 C   0  0  0  0  0
    3.6092    0.4057    0.2144 C   0  0  0  0  0
    3.7855   -0.4445   -1.0655 C   0  0  0  0  0
    2.0936    0.5388    0.4768 C   0  0  0  0  0
    1.4540   -0.0093    1.6006 C   0  0  0  0  0
    0.0726    0.1232    1.7806 C   0  0  0  0  0
   -0.6972    0.8066    0.8436 C   0  0  0  0  0
   -0.0879    1.3632   -0.2750 C   0  0  0  0  0
    1.2905    1.2318   -0.4550 C   0  0  0  0  0
    4.1444    1.7622    0.0532 N   0  0  0  0  0
    5.3838    2.0950   -0.4392 C   0  0  0  0  0
    6.2018    1.2899   -0.8695 O   0  0  0  0  0
    5.6361    3.5442   -0.4391 C   0  0  0  0  0
    4.8636    4.4235    0.2504 N   0  0  0  0  0
    5.4164    5.6637    0.0119 N   0  0  0  0  0
    6.4868    5.5414   -0.8201 C   0  0  0  0  0
    6.6783    4.2148   -1.0863 C   0  0  0  0  0
    7.9321    3.9060   -1.8148 C   0  0  0  0  0
    8.6082    5.2876   -1.8915 C   0  0  0  0  0
    7.6522    6.3630   -1.3214 C   0  0  0  0  0
    8.0455    6.3481   -2.7803 C   0  0  0  0  0
    4.8541    6.8272    0.5882 C   0  0  0  0  0
    5.0626    8.0925    0.0307 C   0  0  0  0  0
    4.5048    9.2290    0.6100 C   0  0  0  0  0
    3.7403    9.0997    1.7600 C   0  0  0  0  0
    3.5103    7.8524    2.3303 C   0  0  0  0  0
    4.0544    6.7094    1.7379 C   0  0  0  0  0
    3.2081   10.1917    2.3232 F   0  0  0  0  0
    5.7344    8.2583   -1.1157 F   0  0  0  0  0
    4.2754    0.2566    2.3004 H   0  0  0  0  0
    5.4479   -0.3570    1.1400 H   0  0  0  0  0
    4.0193   -1.3170    1.5167 H   0  0  0  0  0
    4.8327   -0.7130   -1.2394 H   0  0  0  0  0
    3.4391    0.0853   -1.9604 H   0  0  0  0  0
    3.2246   -1.3846   -0.9964 H   0  0  0  0  0
    2.0079   -0.5559    2.3588 H   0  0  0  0  0
   -0.4028   -0.3134    2.6555 H   0  0  0  0  0
   -1.7702    0.9040    0.9850 H   0  0  0  0  0
   -0.6824    1.8979   -1.0112 H   0  0  0  0  0
    1.7418    1.6769   -1.3407 H   0  0  0  0  0
    3.6302    2.5385    0.4618 H   0  0  0  0  0
    8.5584    3.2068   -1.2534 H   0  0  0  0  0
    7.7362    3.5111   -2.8160 H   0  0  0  0  0
    9.6491    5.3041   -1.6070 H   0  0  0  0  0
    7.9692    7.2303   -0.7603 H   0  0  0  0  0
    7.2879    6.0844   -3.5102 H   0  0  0  0  0
    8.7160    7.1288   -3.1236 H   0  0  0  0  0
    4.6543   10.2029    0.1573 H   0  0  0  0  0
    2.9095    7.7773    3.2317 H   0  0  0  0  0
    3.8726    5.7392    2.1975 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 10  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354942

>  <PubChem CID>
86688562

>  <Formula>
C23H21F2N3O

>  <Molecular Weight>
393.438000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C1=CC=CC=C1)NC(=O)C2=NN(C3=C2CC4C3C4)C5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
CC(C)(C1=CC=CC=C1)NC(=O)C2=NN(C3=C2C[C@@H]4[C@H]3C4)C5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C23H21F2N3O/c1-23(2,14-6-4-3-5-7-14)26-22(29)20-17-11-13-10-16(13)21(17)28(27-20)19-9-8-15(24)12-18(19)25/h3-9,12-13,16H,10-11H2,1-2H3,(H,26,29)/t13-,16-/m1/s1

>  <InChI Key>
HZJISAONKFNAPO-CZUORRHYSA-N

