Molecule FYI-1003988

A

Molecule Summary:

ID: FYI-1003988
Names:
InChIKey: OCNPUGVWBNFBGX-UHFFFAOYSA-N
SMILES: Cc4ccc3cc(c2nnc(SCc1c(F)c(F)c(F)c(F)c1F)o2)ccc3n4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003988 Edit

Molecule Structure InChIKey: OCNPUGVWBNFBGX-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3cc(c2nnc(SCc1c(F)c(F)c(F)c(F)c1F)o2)ccc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003988
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.8967   13.4109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   12.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719   12.0109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    9.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.8109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    9.2109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   12.0109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  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  1  0  0  0  0
  9  8  2  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
 12  8  1  0  0  0  0
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 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 13  1  0  0  0  0
 24  5  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 28  2  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003988-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2179   -1.4440    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -0.8179    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.1603    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    0.6976    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.2471    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.7512    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.2869   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.8080    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548    1.6415    0.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.7744    0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    1.0215   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    0.8481   -1.2721 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    1.1930    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5013    1.1463   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667    2.3049   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297    3.4831   -0.7227 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4877    2.2602   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015    3.3871   -1.5943 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1657    1.0507   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4337    1.0053   -1.6824 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5280   -0.1102   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1793   -1.2815   -0.8733 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074   -0.0609   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6088   -1.1909    0.0072 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    0.3786   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.6864   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.1864   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -0.7431   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -1.2640   -0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -1.0058    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.5170    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.2985   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.5018    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.4631    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.5122    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8482    2.1755    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.0819   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.9513   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1328👍, 0💬