
 CHEMBL3354790

 51 55  0  0  0  0  0  0  0  0999 V2000
    0.9234    2.2384    0.3030 C   0  0  0  0  0
    2.3362    2.2375    0.5072 O   0  0  0  0  0
    2.9733    1.1167    0.0604 C   0  0  0  0  0
    2.3999    0.1737   -0.4797 O   0  0  0  0  0
    4.5062    1.1935    0.2722 C   0  0  0  0  0
    4.9659   -0.0553    0.9206 C   0  0  0  0  0
    5.7826   -0.7308    0.1205 C   0  0  0  0  0
    5.9584   -0.0479   -1.1589 C   0  0  0  0  0
    5.1143    1.1307   -1.0711 O   0  0  0  0  0
    6.3240   -1.9866    0.6436 C   0  0  0  0  0
    6.0515   -2.4753    1.8205 N   0  0  0  0  0
    5.1805   -1.7485    2.6094 C   0  0  0  0  0
    4.6603   -1.9601    3.8763 C   0  0  0  0  0
    3.8070   -0.8537    4.0914 C   0  0  0  0  0
    3.7931    0.0143    3.0786 N   0  0  0  0  0
    4.6241   -0.5349    2.1647 N   0  0  0  0  0
    4.9563   -3.0929    4.7431 C   0  0  0  0  0
    3.9812   -3.5849    5.6220 C   0  0  0  0  0
    4.2623   -4.6586    6.4769 C   0  0  0  0  0
    5.5275   -5.2620    6.4737 C   0  0  0  0  0
    6.5032   -4.7701    5.5964 C   0  0  0  0  0
    6.2200   -3.6975    4.7444 C   0  0  0  0  0
    5.8516   -6.4184    7.3871 C   0  0  0  0  0
    6.2006   -7.5433    6.7032 F   0  0  0  0  0
    6.8968   -6.1482    8.2181 F   0  0  0  0  0
    4.8178   -6.7809    8.1974 F   0  0  0  0  0
    4.9619    2.5018    0.9572 C   0  0  0  0  0
    6.4595    2.6453    1.1452 C   0  0  0  0  0
    7.2547    3.1632    0.1124 C   0  0  0  0  0
    8.6348    3.2866    0.2739 C   0  0  0  0  0
    9.2337    2.8924    1.4682 C   0  0  0  0  0
    8.4531    2.3761    2.5013 C   0  0  0  0  0
    7.0717    2.2542    2.3431 C   0  0  0  0  0
    0.5238    3.1685    0.7169 H   0  0  0  0  0
    0.4575    1.3979    0.8259 H   0  0  0  0  0
    0.6931    2.2096   -0.7664 H   0  0  0  0  0
    6.9901    0.2758   -1.3213 H   0  0  0  0  0
    5.6227   -0.6504   -2.0070 H   0  0  0  0  0
    7.0131   -2.5347   -0.0195 H   0  0  0  0  0
    3.2012   -0.6388    4.9630 H   0  0  0  0  0
    2.9838   -3.1510    5.6459 H   0  0  0  0  0
    3.4827   -5.0223    7.1453 H   0  0  0  0  0
    7.4947   -5.2201    5.5707 H   0  0  0  0  0
    7.0060   -3.3381    4.0832 H   0  0  0  0  0
    4.4728    2.6176    1.9335 H   0  0  0  0  0
    4.6289    3.3614    0.3584 H   0  0  0  0  0
    6.8004    3.4723   -0.8273 H   0  0  0  0  0
    9.2412    3.6940   -0.5309 H   0  0  0  0  0
   10.3083    2.9929    1.5963 H   0  0  0  0  0
    8.9204    2.0732    3.4348 H   0  0  0  0  0
    6.4780    1.8571    3.1641 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 27  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 37  1  0  0  0
  8 38  1  0  0  0
 10 11  2  0  0  0
 10 39  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 17  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
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 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 30 31  2  0  0  0
 30 48  1  0  0  0
 31 32  1  0  0  0
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 32 50  1  0  0  0
 33 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354790

>  <PubChem CID>
118720418

>  <Formula>
C24H18F3N3O3

>  <Molecular Weight>
453.421000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)C1(C2=C(CO1)C=NC3=C(C=NN23)C4=CC=C(C=C4)C(F)(F)F)CC5=CC=CC=C5

>  <Isomeric SMILES>
COC(=O)C1(C2=C(CO1)C=NC3=C(C=NN23)C4=CC=C(C=C4)C(F)(F)F)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H18F3N3O3/c1-32-22(31)23(11-15-5-3-2-4-6-15)20-17(14-33-23)12-28-21-19(13-29-30(20)21)16-7-9-18(10-8-16)24(25,26)27/h2-10,12-13H,11,14H2,1H3

>  <InChI Key>
CXMRNHROHROMRX-UHFFFAOYSA-N

