Molecule FYI-1002438

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A

Molecule Summary:

ID: FYI-1002438
Names:
InChIKey: KLHVDMCIKSRGFO-UHFFFAOYSA-N
SMILES: O=C(NCc1ccc(C(F)F)cc1)c2ccoc2

Received at FYIcenter.com on: 2023-03-23

Molecule ID: FYI-1002438 Edit

Molecule Structure InChIKey: KLHVDMCIKSRGFO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccc(C(F)F)cc1)c2ccoc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002438
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7029    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 18  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002438-3D
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.0967   -0.1304   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.1217    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.5112    1.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.9239    2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -1.3371    3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.3922    4.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.7835    5.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393   -2.1273    5.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -2.5502    6.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.7784    7.8203 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.8315    7.1137 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -3.0651    4.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -2.6740    3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.3156   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.8459   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    1.1160   -3.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.7844   -2.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    0.2980   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -0.3844    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -1.7495    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.0948    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.6537    4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -0.0363    6.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.4801    6.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -4.1143    4.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -3.4256    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.0052   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    1.5197   -4.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -0.0185   -0.6711 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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  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 11  1  0  0  0  0
  9 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  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
 18 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1287👍, 0💬