Molecule FYI-1004626

A

Molecule Summary:

ID: FYI-1004626
Names:
InChIKey: SKMKMWIWIWXGIK-QFIPXVFZSA-N
SMILES: COc4nc(O[C@H]3CCc2c(c1ccccc1F)cccc23)c(Cl)cc4CNCCO

Received at FYIcenter.com on: 2023-09-15

Molecule ID: FYI-1004626 Edit

Molecule Structure InChIKey: SKMKMWIWIWXGIK-QFIPXVFZSA-N

Molecule Structure SMILES String: COc4nc(O[C@H]3CCc2c(c1ccccc1F)cccc23)c(Cl)cc4CNCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1004626
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
   17.7401    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8033    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4339    2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4972    4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9298    5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9929    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6236    6.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
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    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0013    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6318    1.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9381    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3074    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24 11  2  0  0  0  0
 25  9  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27  4  1  0  0  0  0
 27  8  2  0  0  0  0
 28  3  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 31  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004626-3D
FYIcenter.com

 55 58  0  0  1  0  0  0  0  0999 V2000
    6.1217    1.7531   -2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    1.6406   -2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    2.7089   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    3.3507   -0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692    4.4243   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    5.1264    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    4.3051    1.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0614    3.6807    2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178    4.7326    3.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    5.4371    3.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    6.2447    4.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    6.5600    5.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    6.7309    6.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    6.9956    7.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    7.1521    8.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    7.0310    8.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    6.7263    6.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    6.5922    6.5412 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    6.7625    3.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    6.5029    2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    5.7218    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    5.1917    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    4.8941   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226    6.2979    0.1777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.1856   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    3.0488   -2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1979    2.2901   -3.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846    1.7995   -2.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2091    1.0785   -3.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5580    0.5492   -3.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679   -0.3497   -2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9746    4.5166   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    2.9627   -4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6185    1.4373   -3.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2745    1.1331   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6046    0.2280   -4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2154    1.3633   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0644    0.0030   -4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
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  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7  6  1  0  0  0  0
  7 35  1  6  0  0  0
  8  9  1  0  0  0  0
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  8 37  1  0  0  0  0
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 10 22  2  0  0  0  0
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 17 18  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2042👍, 0💬