Molecule FYI-1009124

A

Molecule Summary:

ID: FYI-1009124
Names:
InChIKey: KIPUPAXFXORNHP-UHFFFAOYSA-N
SMILES: CCC(=O)NOc4ccc3[nH]c1ccccc1c(N2CCN(CC(F)(F)F)CC2)nc3c4

Received at FYIcenter.com on: 2024-05-01

Molecule ID: FYI-1009124 Edit

Molecule Structure InChIKey: KIPUPAXFXORNHP-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(=O)NOc4ccc3[nH]c1ccccc1c(N2CCN(CC(F)(F)F)CC2)nc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1009124
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.9941   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065   12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816   12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816   13.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692   11.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567   12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    9.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    7.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    6.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7923    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7887    5.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    7.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    8.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    9.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 25 24  1  0  0  0  0
 25 15  1  0  0  0  0
 26 14  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
 32 31  1  0  0  0  0
 32 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009124-3D
FYIcenter.com

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.0607    3.9059   -3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    3.7669   -2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    2.3725   -3.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    1.4758   -3.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.2374   -2.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.9862   -2.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515    1.0946   -3.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    0.0019   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    0.0077   -3.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    1.1188   -3.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4193    1.1344   -3.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1363    2.1902   -3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1099    1.8931   -2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7319    2.9093   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3968    4.2393   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    4.5502   -2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151    3.5308   -3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400    3.9402   -4.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    5.0474   -5.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    6.2000   -5.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803    6.5555   -6.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043    6.6777   -7.7742 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    7.8755   -7.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203    9.2928   -7.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    9.2951   -8.1090 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799    9.9203   -6.4115 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   10.0523   -8.4341 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900    5.4289   -7.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4084    5.0296   -6.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6775    4.9127   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4612    2.6584   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8656    5.0321   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4563    5.7700   -7.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0044    7.8456   -8.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1480    5.7135   -5.7213 H   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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  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  2  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 31  2  0  0  0  0
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 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
$$$$

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2024-05-05, 215👍, 0💬