Molecule FYI-1010221

A

Molecule Summary:

ID: FYI-1010221
Names:
InChIKey: ISGOSXKUCRCLEP-UHFFFAOYSA-N
SMILES: O=C(Nc2nc(c1ccc[nH]1)cs2)c5ccc4nnc(NCCN3CCOCC3)n4c5

Received at FYIcenter.com on: 2024-06-03

Molecule ID: FYI-1010221 Edit

Molecule Structure InChIKey: ISGOSXKUCRCLEP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2nc(c1ccc[nH]1)cs2)c5ccc4nnc(NCCN3CCOCC3)n4c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1010221
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.6776   11.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   10.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   12.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   13.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   13.1067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   14.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059   15.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   15.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   16.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448   16.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2122   18.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   17.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   10.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9617    7.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    6.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1680    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010221-3D
FYIcenter.com

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.8130   -1.0600    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -0.1672   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    0.1244    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -0.6343    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.5834    1.6618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -2.1658    2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -3.3149    3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -4.0906    3.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -5.0632    4.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -4.8455    4.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -3.7894    3.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -1.6158    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8619    0.6881   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.0698   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    2.7818   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    2.2035   -3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    2.6665   -4.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.6945   -4.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.6486   -3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.4954   -3.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -0.3505   -4.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -1.6754   -4.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -1.5539   -4.7309 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391   -2.8615   -4.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449   -3.3529   -3.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7036   -2.3713   -2.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135   -1.1172   -2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4528   -2.7442   -5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9397   -3.6228   -5.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2612   -0.8495   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 32  1  0  0  0  0
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  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
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  8  9  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
$$$$

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2024-07-11, 330👍, 0💬