
 CHEMBL2070887

 60 65  0  0  0  0  0  0  0  0999 V2000
   10.3855   -1.7249   -8.0581 C   0  0  0  0  0
   10.0031   -2.1589   -6.7346 N   0  0  0  0  0
    9.6945   -3.4420   -6.3505 C   0  0  0  0  0
    9.3838   -3.3294   -5.0262 C   0  0  0  0  0
    9.5332   -1.9729   -4.6942 C   0  0  0  0  0
    9.9185   -1.2427   -5.7351 N   0  0  0  0  0
    9.2841   -1.4254   -3.4166 N   0  0  0  0  0
    8.8788   -2.3007   -2.5377 C   0  0  0  0  0
    8.7037   -3.6759   -2.7827 N   0  0  0  0  0
    8.9460   -4.2489   -3.9916 C   0  0  0  0  0
    8.7040   -5.5328   -3.9464 N   0  0  0  0  0
    8.2734   -5.7055   -2.6395 C   0  0  0  0  0
    8.2551   -4.5827   -1.8900 N   0  0  0  0  0
    7.8439   -7.0313   -2.0969 C   0  0  0  0  0
    7.3244   -7.2580   -0.8346 C   0  0  0  0  0
    7.0466   -8.6463   -0.7466 C   0  0  0  0  0
    7.4214   -9.1821   -1.9542 C   0  0  0  0  0
    7.8971   -8.2163   -2.7798 O   0  0  0  0  0
    8.5384   -2.0176   -1.2282 N   0  0  0  0  0
    8.4643   -0.8278   -0.5558 C   0  0  0  0  0
    7.8975   -0.7968    0.5336 O   0  0  0  0  0
    9.0510    0.2498   -1.1526 N   0  0  0  0  0
    8.9570    1.5905   -0.5736 C   0  0  0  0  0
    9.6783    1.6966    0.7726 C   0  0  0  0  0
   11.1936    1.6632    0.6006 C   0  0  0  0  0
   11.6488    2.7835   -0.2382 N   0  0  0  0  0
   11.0305    2.6954   -1.5752 C   0  0  0  0  0
    9.4999    2.6677   -1.5187 C   0  0  0  0  0
   13.1194    2.8100   -0.3803 C   0  0  0  0  0
   13.8782    2.8325    0.9331 C   0  0  0  0  0
   13.9861    4.0131    1.6846 C   0  0  0  0  0
   14.6475    4.0057    2.9157 C   0  0  0  0  0
   15.1871    2.8189    3.3997 C   0  0  0  0  0
   15.0884    1.6390    2.6728 C   0  0  0  0  0
   14.4404    1.6466    1.4390 C   0  0  0  0  0
   15.8066    2.8090    4.5880 F   0  0  0  0  0
   11.4349   -1.4257   -8.0292 H   0  0  0  0  0
    9.7511   -0.8826   -8.3441 H   0  0  0  0  0
   10.2470   -2.5491   -8.7635 H   0  0  0  0  0
    9.7132   -4.2774   -7.0356 H   0  0  0  0  0
    7.1580   -6.5069   -0.0750 H   0  0  0  0  0
    6.6266   -9.1817    0.0930 H   0  0  0  0  0
    7.4098  -10.1822   -2.3630 H   0  0  0  0  0
    8.1563   -2.7871   -0.6844 H   0  0  0  0  0
    9.2329    0.1581   -2.1502 H   0  0  0  0  0
    7.8873    1.7731   -0.4131 H   0  0  0  0  0
    9.3819    0.8976    1.4596 H   0  0  0  0  0
    9.3923    2.6385    1.2598 H   0  0  0  0  0
   11.6169    1.7366    1.6076 H   0  0  0  0  0
   11.5114    0.7008    0.1799 H   0  0  0  0  0
   11.3279    3.5688   -2.1693 H   0  0  0  0  0
   11.3877    1.8057   -2.1102 H   0  0  0  0  0
    9.1462    3.6481   -1.1721 H   0  0  0  0  0
    9.0992    2.5280   -2.5299 H   0  0  0  0  0
   13.4082    3.7108   -0.9405 H   0  0  0  0  0
   13.4689    1.9585   -0.9791 H   0  0  0  0  0
   13.5431    4.9362    1.3200 H   0  0  0  0  0
   14.7337    4.9112    3.5056 H   0  0  0  0  0
   15.5057    0.7203    3.0758 H   0  0  0  0  0
   14.3494    0.7174    0.8804 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2070887

>  <PubChem CID>
60155797

>  <Formula>
C24H24FN9O2

>  <Molecular Weight>
489.515000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5CCN(CC5)CC6=CC=C(C=C6)F

>  <Isomeric SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5CCN(CC5)CC6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C24H24FN9O2/c1-32-14-18-20(30-32)28-23(34-22(18)27-21(31-34)19-3-2-12-36-19)29-24(35)26-17-8-10-33(11-9-17)13-15-4-6-16(25)7-5-15/h2-7,12,14,17H,8-11,13H2,1H3,(H2,26,28,29,30,35)

>  <InChI Key>
AJJJMOCUIZAGGG-UHFFFAOYSA-N

