
 CHEMBL3092622

 63 67  0  0  0  0  0  0  0  0999 V2000
   -2.4295    1.5360   -0.9575 C   0  0  0  0  0
   -3.5673    0.5395   -1.2064 C   0  0  0  0  0
   -3.3776   -0.7023   -0.4377 N   0  0  0  0  0
   -2.1546   -1.3861   -0.9120 C   0  0  0  0  0
   -0.9382   -0.4851   -1.0219 C   0  0  0  0  0
   -1.0639    0.9160   -1.1157 C   0  0  0  0  0
    0.0849    1.7153   -1.2781 C   0  0  0  0  0
    1.3470    1.1097   -1.3090 C   0  0  0  0  0
    1.4693   -0.2775   -1.2404 C   0  0  0  0  0
    0.3334   -1.0708   -1.1082 C   0  0  0  0  0
   -0.1131    3.0830   -1.3206 O   0  0  0  0  0
    0.8645    3.8930   -1.8948 C   0  0  0  0  0
    1.1514    5.0972   -1.2404 C   0  0  0  0  0
    2.1516    5.8967   -1.7884 C   0  0  0  0  0
    2.8114    5.4825   -2.9420 C   0  0  0  0  0
    2.4323    4.2882   -3.5304 C   0  0  0  0  0
    1.4599    3.4899   -3.0416 N   0  0  0  0  0
    0.4098    5.4702   -0.0916 N   0  0  0  0  0
    0.8924    6.2636    0.9233 C   0  0  0  0  0
    2.0585    6.6093    1.0286 O   0  0  0  0  0
   -0.1069    6.6225    1.8048 N   0  0  0  0  0
    0.0651    7.1931    3.0801 C   0  0  0  0  0
    1.2647    7.1445    3.7942 C   0  0  0  0  0
    1.3384    7.6408    5.1067 C   0  0  0  0  0
    0.2048    8.1740    5.7205 C   0  0  0  0  0
   -0.9737    8.2763    4.9845 C   0  0  0  0  0
   -1.0510    7.7796    3.6789 C   0  0  0  0  0
    0.1128    8.6219    7.0035 O   0  0  0  0  0
    1.0962    8.2017    7.9344 C   0  0  0  0  0
    2.1860    8.9932    7.8566 F   0  0  0  0  0
    0.5792    8.3147    9.1794 F   0  0  0  0  0
    1.4611    6.9134    7.7588 F   0  0  0  0  0
   -4.5558   -1.5794   -0.6364 C   0  0  0  0  0
   -4.5279   -2.8885    0.1346 C   0  0  0  0  0
   -4.9269   -2.9323    1.4691 C   0  0  0  0  0
   -4.9225   -4.1568    2.1326 C   0  0  0  0  0
   -4.5056   -5.2972    1.4569 C   0  0  0  0  0
   -4.1055   -5.1656    0.1386 C   0  0  0  0  0
   -4.1092   -3.9951   -0.5360 N   0  0  0  0  0
   -2.5066    1.9331    0.0629 H   0  0  0  0  0
   -2.5497    2.3736   -1.6542 H   0  0  0  0  0
   -4.5058    1.0246   -0.9097 H   0  0  0  0  0
   -3.6416    0.3235   -2.2811 H   0  0  0  0  0
   -2.3163   -1.8321   -1.9028 H   0  0  0  0  0
   -1.9067   -2.1899   -0.2082 H   0  0  0  0  0
    2.2548    1.7001   -1.3939 H   0  0  0  0  0
    2.4527   -0.7375   -1.2920 H   0  0  0  0  0
    0.4418   -2.1525   -1.0651 H   0  0  0  0  0
    2.4245    6.8470   -1.3385 H   0  0  0  0  0
    3.6009    6.0885   -3.3761 H   0  0  0  0  0
    2.9191    3.9300   -4.4331 H   0  0  0  0  0
   -0.3321    4.8348    0.1755 H   0  0  0  0  0
   -1.0322    6.6572    1.4022 H   0  0  0  0  0
    2.1568    6.6918    3.3694 H   0  0  0  0  0
    2.2966    7.5722    5.6189 H   0  0  0  0  0
   -1.8576    8.7220    5.4407 H   0  0  0  0  0
   -1.9987    7.8534    3.1509 H   0  0  0  0  0
   -4.6909   -1.8097   -1.7022 H   0  0  0  0  0
   -5.4617   -1.0411   -0.3267 H   0  0  0  0  0
   -5.2433   -2.0299    1.9820 H   0  0  0  0  0
   -5.2423   -4.2198    3.1687 H   0  0  0  0  0
   -4.4903   -6.2647    1.9458 H   0  0  0  0  0
   -3.7635   -6.0256   -0.4301 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 36 37  2  0  0  0
 36 61  1  0  0  0
 37 38  1  0  0  0
 37 62  1  0  0  0
 38 39  2  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3092622

>  <PubChem CID>
72725521

>  <Formula>
C28H24F3N5O3

>  <Molecular Weight>
535.527000

>  <IUPAC Name>
1-[2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CC2=C1C(=CC=C2)OC3=C(C=CC=N3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F)CC5=CC=CC=N5

>  <Isomeric SMILES>
C1CN(CC2=C1C(=CC=C2)OC3=C(C=CC=N3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F)CC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C28H24F3N5O3/c29-28(30,31)39-22-11-9-20(10-12-22)34-27(37)35-24-7-4-15-33-26(24)38-25-8-3-5-19-17-36(16-13-23(19)25)18-21-6-1-2-14-32-21/h1-12,14-15H,13,16-18H2,(H2,34,35,37)

>  <InChI Key>
AAIWAZWDQMGABY-UHFFFAOYSA-N

