Molecule FYI-1004141

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A

Molecule Summary:

ID: FYI-1004141
Names:
InChIKey: BCYQZRCHKMGZNO-UDLUGPNUSA-N
SMILES: COCCN1CCN=C1N2CC3C(C2)C3C(F)F.I

Received at FYIcenter.com on: 2023-08-17

Molecule ID: FYI-1004141 Edit

Molecule Structure InChIKey: BCYQZRCHKMGZNO-UDLUGPNUSA-N

Molecule Structure SMILES String: COCCN1CCN=C1N2CC3C(C2)C3C(F)F.I

Download SDF Download SVG Structure in 2D SDF:

FYI-1004141
FYIcenter.com

 39 40  0  0  1  0  0  0  0  0999 V2000
    5.1007   11.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   10.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    9.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    7.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    8.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    6.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    6.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    5.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.9025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   12.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   13.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   11.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    9.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   10.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645    7.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   10.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   10.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    9.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    5.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    6.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    3.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    2.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    4.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    3.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    0.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6220    5.9208    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    7.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  1  0  0  0
 16 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004141-3D
FYIcenter.com

 39 40  0  0  1  0  0  0  0  0999 V2000
    4.8521   -3.7758   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.4799   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.5456   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.1715   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467   -0.0957   -2.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -1.2074   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -0.5822   -5.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    0.8351   -4.8925 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.0827   -3.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    2.4357   -3.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.8505   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    3.5102   -1.2588 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    3.8851   -2.5361 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4717    3.4070   -3.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    4.9537   -1.6455 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2743    5.9470   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    6.8477   -2.9943 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    6.6391   -1.0513 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    1.8881    1.1949 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -4.4693   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -4.1033   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -3.8506    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.4619   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.8216   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    0.0443   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.5741   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -2.0516   -3.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -1.5771   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -0.8368   -5.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -0.9017   -5.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    3.5504   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207    2.0218   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    3.5950   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    4.2389   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    4.2348   -4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    2.9392   -4.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    5.3981   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    5.4860   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    2.0055    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
$$$$

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2023-08-25, 2488👍, 0💬