Molecule Editor

Molecule ID: FYI-1016390 Edit

Molecule Structure InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N

Molecule Structure SMILES String: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c4cnc(N2CC[C@@H](O)C2)c(c3ccn[nH]3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1016390
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
   15.9202    8.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    9.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4584    9.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3121    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    9.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871   11.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   11.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7545    9.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 26 25  2  0  0  0  0
 26 16  1  0  0  0  0
 27  8  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016390-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
   -9.4923    0.6626   -0.0549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429    1.8857    0.6153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    1.1973   -1.4731 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466    0.4963    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -2.7103    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -0.3346    0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -0.7885   -0.3894 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9566   -2.2336   -0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    1.8272    1.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    3.1168    0.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.5230   -0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -0.6812    0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8563   -0.3128   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125   -1.3999    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    0.0501   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.9714   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.1358    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.0653    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    1.4726    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.3494    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.3901   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.6095   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.5928    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    3.5896   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -0.4747    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.5966    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.6944   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9392   -0.1646   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6489    0.7886    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -3.4164   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    2.7186   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8527    4.6284   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    0.3338   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -2.5361    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    1.5756   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -2.4260    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485    1.6840   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 39  1  0  0  0  0
  5 23  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
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 15 38  1  0  0  0  0
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 18 40  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
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 28 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
$$$$