Molecule FYI-1005437

A

Molecule Summary:

ID: FYI-1005437
Names:
InChIKey: LDCYRYGDVBLWLI-SFHVURJKSA-N
SMILES: COc4ccc3nc(N[C@H]2CCN(C(=O)Cc1cc(F)cc(F)c1)C2)ccc3c4

Received at FYIcenter.com on: 2023-10-29

Molecule ID: FYI-1005437 Edit

Molecule Structure InChIKey: LDCYRYGDVBLWLI-SFHVURJKSA-N

Molecule Structure SMILES String: COc4ccc3nc(N[C@H]2CCN(C(=O)Cc1cc(F)cc(F)c1)C2)ccc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005437
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
   14.2993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1223    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8063    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    6.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    7.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    7.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    9.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    8.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6292    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1988    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5911    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1604    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 19 18  1  0  0  0  0
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 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 25 10  1  0  0  0  0
 26  8  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 28  6  1  0  0  0  0
 29 28  2  0  0  0  0
 29  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005437-3D
FYIcenter.com

 50 53  0  0  1  0  0  0  0  0999 V2000
    3.2474   -3.2376   -2.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -2.9989   -2.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -3.5311   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -4.6579   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -5.0881    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -4.4424    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -4.8976    2.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   -4.3302    3.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954   -4.8332    4.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -5.5190    5.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2392   -6.9595    4.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -7.3654    5.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -6.8220    6.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -7.3865    7.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -8.3503    7.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -6.7997    8.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -7.2949    9.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -6.4320   10.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -6.8707   11.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   -6.0253   12.0517 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -8.1629   11.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -9.0276   10.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773  -10.2836   10.0857 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982   -8.6135    9.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3262   -3.2965    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1258   -2.7817    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8323   -2.8964   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7140   -1.9326    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -2.0361   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 32  1  0  0  0  0
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  3 29  2  0  0  0  0
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  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
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  8 26  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
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 10  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
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 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 2336👍, 0💬