Molecule FYI-1005245

A

Molecule Summary:

ID: FYI-1005245
Names:
InChIKey: CMXYUYVODLZGEW-IBGZPJMESA-N
SMILES: CCc3cnn4c(NCc1cccc(NO)c1)cc(N2CCCC[C@H]2CCO)nc34

Received at FYIcenter.com on: 2023-10-19

Molecule ID: FYI-1005245 Edit

Molecule Structure InChIKey: CMXYUYVODLZGEW-IBGZPJMESA-N

Molecule Structure SMILES String: CCc3cnn4c(NCc1cccc(NO)c1)cc(N2CCCC[C@H]2CCO)nc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005245
FYIcenter.com

 30 33  0  0  1  0  0  0  0  0999 V2000
    6.0622   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    8.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957   10.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   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  3  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 19  2  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005245-3D
FYIcenter.com

 60 63  0  0  1  0  0  0  0  0999 V2000
    3.3307    0.3767   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.1142    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -1.4480    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -2.7090    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -3.7323    0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -3.1348    1.5917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -3.7593    2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -5.1504    2.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -5.8949    3.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -6.7740    4.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -8.0879    3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -8.8662    4.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844   -8.3335    5.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -7.0190    6.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633   -6.4624    7.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8538   -7.2257    8.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272   -6.2563    5.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -2.9671    3.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -1.4834    3.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275   -0.7297    3.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.8885    5.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    0.4071    6.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    1.6220    5.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239    1.6886    4.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.3838    3.4358 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9788   -1.7269    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
$$$$

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2023-10-27, 1695👍, 0💬