Molecule FYI-1003815

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A

Molecule Summary:

ID: FYI-1003815
Names:
InChIKey: RUISULBDMIMYAZ-UHFFFAOYSA-O
SMILES: O=C(CC(F)(F)F)N1CC[NH2+]CC1

Received at FYIcenter.com on: 2023-07-27

Molecule ID: FYI-1003815 Edit

Molecule Structure InChIKey: RUISULBDMIMYAZ-UHFFFAOYSA-O

Molecule Structure SMILES String: O=C(CC(F)(F)F)N1CC[NH2+]CC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003815
FYIcenter.com

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8478    6.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    5.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    6.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    7.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    7.5573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    8.9657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    4.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    1.2197    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8478    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    5.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    4.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    1.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    4.5519    0.0000 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003815-3D
FYIcenter.com

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.2109   -0.6358   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.1406    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    1.0637   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    2.3214    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    2.0828    1.2045 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    3.0169    0.4497 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    3.1230   -0.7182 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.6909    1.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.9516    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -1.7444    3.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -1.0827    3.9455 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7767    0.2146    3.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.0151    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    1.0378   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    0.9998   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -2.6530    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -2.3959    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.6937    3.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.0810    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -1.7326    4.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -0.9086    4.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.5791    3.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    0.9114    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -0.6660    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.9391    1.3783 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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2658👍, 0💬