Molecule FYI-1003340

A

Molecule Summary:

ID: FYI-1003340
Names:
InChIKey: ZNNXNKUIQXPPQJ-NTEUORMPSA-N
SMILES: O=c2c(=Cc1cccc(OC(F)(F)F)c1)[nH]c3ccccc23

Received at FYIcenter.com on: 2023-06-02

Molecule ID: FYI-1003340 Edit

Molecule Structure InChIKey: ZNNXNKUIQXPPQJ-NTEUORMPSA-N

Molecule Structure SMILES String: O=c2c(=Cc1cccc(OC(F)(F)F)c1)[nH]c3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003340
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.5929    0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8027    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1027    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.6835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4959    0.0000 C   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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003340-3D
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.6286    1.9211    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.8207    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.5513    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.7888    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    0.2336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.7726    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118    1.7173    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    2.1443   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    1.6628   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    2.0228   -2.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    3.3428   -2.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    4.1878   -1.8136 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258    3.8616   -3.8755 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    3.2914   -3.2609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    0.6797   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.4952    0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.8520    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.4050    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.5397   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    0.8571   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    1.4177   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    0.5443    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -1.8094    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    0.4638    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497    2.1288    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    2.8575   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    0.2764   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -2.4360   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -2.4786    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.9545   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    1.5064   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.4917   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  3  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2546👍, 0💬