Molecule FYI-1002550

A

Molecule Summary:

ID: FYI-1002550
Names:
InChIKey: OLIUGPVCNITTKB-SFHVURJKSA-N
SMILES: O=C3c1ccccc1[C@@H](Nc2cc(F)ccc2F)N3c4cccnc4

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

Molecule ID: FYI-1002550 Edit

Molecule Structure InChIKey: OLIUGPVCNITTKB-SFHVURJKSA-N

Molecule Structure SMILES String: O=C3c1ccccc1[C@@H](Nc2cc(F)ccc2F)N3c4cccnc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002550
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
    6.7182    6.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    4.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    6.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224    1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.5353    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  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  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
  7 17  1  6  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  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002550-3D
FYIcenter.com

 38 41  0     1  0  0  0  0  0999 V2000
   -2.2714    0.4518    2.7458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588    1.7683   -2.2165 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.6909    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.1754   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.3548    0.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    2.3664    0.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -0.3068   -0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0098   -1.7859   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.4335   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.4263    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.0333   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -2.5169   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -3.8081    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.7307    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -3.9092   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -4.5493   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    2.0923   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.2195    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.7726    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.0670   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    3.2882   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.4455   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.1510    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    3.3735   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    1.4873    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.0550   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.2496    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -2.0354   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -4.2996    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -4.5050   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -5.6326   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    2.0159   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    0.4625    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    1.0689   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    4.1265   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    1.1836    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    4.2844   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    1.7818   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1321👍, 0💬