Molecule FYI-1004671

A

Molecule Summary:

ID: FYI-1004671
Names:
InChIKey: CWXHQXBLNGJIGA-QQDOKKFESA-N
SMILES: NC/C=C(CC2=CN(c1cncnc1N)COC2)/NC(=O)O/N=C(N)/c3cc(C(F)(F)F)on3

Received at FYIcenter.com on: 2023-09-20

Molecule ID: FYI-1004671 Edit

Molecule Structure InChIKey: CWXHQXBLNGJIGA-QQDOKKFESA-N

Molecule Structure SMILES String: NC/C=C(CC2=CN(c1cncnc1N)COC2)/NC(=O)O/N=C(N)/c3cc(C(F)(F)F)on3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004671
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.2139    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6387    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6387    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2761    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2761    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2761    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8512    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8512    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5765    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5579    4.8682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    4.1587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    7.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  4  3  1  0  0  0  0
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 19  4  2  0  0  0  0
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 33 30  1  0  0  0  0
 34 29  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004671-3D
FYIcenter.com

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.4219    0.6369    1.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.1922    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.1428    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -1.2817    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.3644    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847   -0.7844   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -1.4670   -1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -1.6291   -3.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -1.9904   -4.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -2.6502   -5.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -2.9937   -6.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -2.6718   -6.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -2.0441   -4.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -1.7064   -4.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.0079   -2.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -1.1631   -3.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746   -0.0494   -3.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -0.3044   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -2.2940    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -2.7345    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -2.2593    1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -3.8552    2.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -4.7947    1.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318   -5.8240    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942   -6.0398    4.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
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 23 24  2  0  0  0  0
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 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1755👍, 0💬