Molecule FYI-1001753

A

Molecule Summary:

ID: FYI-1001753
SMILES: C[C@@H]1CN(C[C@H](C)O1)C(=O)C2C=NC(=CC=2)N3C([C@H](C)NC(=O)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=NC(C5CC5)=N3

Received at FYIcenter.com on: 2022-11-21

Molecule ID: FYI-1001753 Edit

Molecule Structure SMILES String: C[C@@H]1CN(C[C@H](C)O1)C(=O)C2C=NC(=CC=2)N3C([C@H](C)NC(=O)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=NC(C5CC5)=N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001753
FYIcenter.com

 43 47  0  0  1  0  0  0  0  0999 V2000
   15.3878   14.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0968   13.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7653   12.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   11.3796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146   10.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8461   10.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8865    9.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372   12.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1427   10.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024   11.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    7.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    6.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    7.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    8.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    3.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9173    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4290    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  7  1  1  0  0  0
  8  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 19 21  1  1  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 32  2  0  0  0  0
 37 24  1  0  0  0  0
 38 18  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 42 40  1  0  0  0  0
 43 39  2  0  0  0  0
 43 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001753-3D
FYIcenter.com

 71 75  0  0  1  0  0  0  0  0999 V2000
   -4.1453   15.6468   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   14.5128   -0.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2967   14.0696    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   13.1378   -0.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   12.0030   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   12.4755   -1.9449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7261   12.9619   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   13.4222   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   13.5145   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   14.6412   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   12.5540   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   11.1886   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   10.2632   -1.7619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   10.7280   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   12.0922   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   13.0074   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    9.7894   -3.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    8.4448   -3.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    7.7997   -3.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2514    7.2001   -2.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    6.7241   -4.7437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    6.2563   -5.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    6.7563   -6.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    5.0667   -6.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    4.0878   -5.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    2.9121   -6.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.8110   -5.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    2.0849   -4.4749 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.6328   -5.8245 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    1.5540   -6.3235 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    2.7402   -7.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    3.7094   -8.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    3.4885   -9.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.2918  -10.4969 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    3.5084  -10.1394 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    4.4369  -10.8345 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    4.8700   -7.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    7.8799   -3.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    8.9375   -3.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    8.7155   -3.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    9.5893   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    9.7655   -4.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   10.1285   -3.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   16.5746   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   15.8112   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   15.4423   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   14.9086    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   13.5108    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   14.9358    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557   11.4514   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   11.3273   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   11.6046   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   13.6293   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   13.4987   -3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   12.1125   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   10.7684   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   12.4509   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   14.0727   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    8.5068   -4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    6.6765   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    6.4797   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    7.9691   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    6.4233   -4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    4.2040   -4.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    1.8247   -8.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    5.6182   -8.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    7.6778   -3.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884    9.1239   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   10.3586   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    9.4165   -5.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867   10.6603   -4.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 47  1  1  0  0  0
  3  4  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 52  1  6  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 38  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  1  0  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 66  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 67  1  0  0  0  0
 41 42  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
 42 70  1  0  0  0  0
 42 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-12-14, 200👍, 0💬