Molecule FYI-1002588

A

Molecule Summary:

ID: FYI-1002588
Names:
InChIKey: KHQIDFZHECSPLC-UHFFFAOYSA-N
SMILES: O=C(NCc1ccc(F)cc1)c2ccccc2NC(=O)c3ccccc3F

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002588 Edit

Molecule Structure InChIKey: KHQIDFZHECSPLC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccc(F)cc1)c2ccccc2NC(=O)c3ccccc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002588
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002588-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
    4.9076   -0.9497    0.3579 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    0.7933   -1.6230 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.9416   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    3.2374    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -2.4870    0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    0.9690    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -0.8584   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.4796    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -3.4313    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -2.7683    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.7963   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -1.3239   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.3519    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -2.2707   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -2.6588    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312   -0.4514    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    0.8864    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    2.2736    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    2.4927    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.6548   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -2.0427    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -1.5406    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.7275   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    3.4570    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    1.9362   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    3.6656    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    2.9052   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -4.1946    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -3.9443   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.3057    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -2.3641   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    0.2774   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    2.3995    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -2.3556   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -3.0443    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524   -0.8138    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    1.5644    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -1.2683   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -1.9531    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    4.0531    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    1.3505   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    4.4192    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.0682   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-17, 254👍, 0💬