
 CHEMBL3354803

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.6835    1.1874    1.1058 C   0  0  0  0  0
    2.0969    1.3421    1.2439 O   0  0  0  0  0
    2.8310    0.8004    0.2355 C   0  0  0  0  0
    2.3512    0.2416   -0.7501 O   0  0  0  0  0
    4.3640    0.9344    0.4658 C   0  0  0  0  0
    4.8736   -0.3169    1.0883 C   0  0  0  0  0
    5.7375   -0.9413    0.2930 C   0  0  0  0  0
    5.9218   -0.2509   -0.9866 C   0  0  0  0  0
    5.0360    0.9418   -0.9164 N   0  0  0  0  0
    6.3497   -2.1637    0.8212 C   0  0  0  0  0
    6.0818   -2.6783    1.9875 N   0  0  0  0  0
    5.1407   -2.0247    2.7595 C   0  0  0  0  0
    4.5788   -2.3083    3.9989 C   0  0  0  0  0
    3.6274   -1.2577    4.2110 C   0  0  0  0  0
    3.6704   -0.3432    3.2197 N   0  0  0  0  0
    4.5433   -0.8351    2.3244 N   0  0  0  0  0
    2.6507   -1.0751    5.3010 C   0  0  0  0  0
    2.4115   -1.8851    6.1872 O   0  0  0  0  0
    1.9733    0.1153    5.2443 N   0  0  0  0  0
    4.9508   -3.4672    4.8139 C   0  0  0  0  0
    5.2920   -4.6932    4.2233 C   0  0  0  0  0
    5.6684   -5.7956    5.0009 C   0  0  0  0  0
    5.6975   -5.7055    6.3972 C   0  0  0  0  0
    5.3517   -4.4866    6.9944 C   0  0  0  0  0
    4.9995   -3.3797    6.2111 C   0  0  0  0  0
    6.0791   -6.8880    7.2519 C   0  0  0  0  0
    7.0658   -6.5929    8.1444 F   0  0  0  0  0
    5.0359   -7.3564    7.9918 F   0  0  0  0  0
    6.5355   -7.9547    6.5364 F   0  0  0  0  0
    4.7168    2.2417    1.2237 C   0  0  0  0  0
    6.1901    2.4702    1.5026 C   0  0  0  0  0
    7.0055    3.0978    0.5512 C   0  0  0  0  0
    8.3605    3.2814    0.8074 C   0  0  0  0  0
    8.9292    2.8509    1.9995 C   0  0  0  0  0
    8.1284    2.2293    2.9553 C   0  0  0  0  0
    6.7651    2.0429    2.7102 C   0  0  0  0  0
    9.1304    3.8784   -0.1121 F   0  0  0  0  0
    0.2249    1.4065    2.0741 H   0  0  0  0  0
    0.4159    0.1632    0.8269 H   0  0  0  0  0
    0.3049    1.9016    0.3691 H   0  0  0  0  0
    6.9584    0.0676   -1.1286 H   0  0  0  0  0
    5.6266   -0.8872   -1.8274 H   0  0  0  0  0
    4.2873    0.8052   -1.6060 H   0  0  0  0  0
    7.0882   -2.6596    0.1708 H   0  0  0  0  0
    2.1366    0.7297    4.4550 H   0  0  0  0  0
    1.2379    0.2982    5.9093 H   0  0  0  0  0
    5.2767   -4.8105    3.1418 H   0  0  0  0  0
    5.9390   -6.7252    4.5023 H   0  0  0  0  0
    5.3549   -4.3884    8.0794 H   0  0  0  0  0
    4.7617   -2.4504    6.7232 H   0  0  0  0  0
    4.1871    2.2839    2.1850 H   0  0  0  0  0
    4.3316    3.1047    0.6617 H   0  0  0  0  0
    6.5991    3.4381   -0.3972 H   0  0  0  0  0
    9.9889    3.0037    2.1759 H   0  0  0  0  0
    8.5636    1.8903    3.8922 H   0  0  0  0  0
    6.1556    1.5609    3.4727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 53  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 54  1  0  0  0
 35 36  2  0  0  0
 35 55  1  0  0  0
 36 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354803

>  <PubChem CID>
118720430

>  <Formula>
C25H19F4N5O3

>  <Molecular Weight>
513.453000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC(=O)C1(C2=C(CN1)C=NC3=C(C(=NN23)C(=O)N)C4=CC=C(C=C4)C(F)(F)F)CC5=CC(=CC=C5)F

>  <Isomeric SMILES>
COC(=O)[C@@]1(C2=C(CN1)C=NC3=C(C(=NN23)C(=O)N)C4=CC=C(C=C4)C(F)(F)F)CC5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C25H19F4N5O3/c1-37-23(36)24(10-13-3-2-4-17(26)9-13)20-15(12-32-24)11-31-22-18(19(21(30)35)33-34(20)22)14-5-7-16(8-6-14)25(27,28)29/h2-9,11,32H,10,12H2,1H3,(H2,30,35)/t24-/m0/s1

>  <InChI Key>
KLOXHHJOPZIHOE-DEOSSOPVSA-N

