Molecule FYI-1010223

A

Molecule Summary:

ID: FYI-1010223
Names:
InChIKey: OIOATTHMUGDDFU-UHFFFAOYSA-N
SMILES: O=C(Nc2nc(c1ccc[nH]1)cs2)c5ccc4nnc(NCCN3CCCCC3)n4c5

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

Molecule ID: FYI-1010223 Edit

Molecule Structure InChIKey: OIOATTHMUGDDFU-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2nc(c1ccc[nH]1)cs2)c5ccc4nnc(NCCN3CCCCC3)n4c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1010223
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.1578    5.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7883    5.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3557    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9864    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2293    6.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6975    7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    6.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    5.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127    5.0938    0.0000 S   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  2  0  0  0  0
  5  4  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  3  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 29 25  1  0  0  0  0
 30 24  2  0  0  0  0
 31 30  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010223-3D
FYIcenter.com

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.6811    0.9692   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0574   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.2823   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    0.4063   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.3092   -1.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.8005   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    2.8571   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    3.5302   -3.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    4.4274   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    4.2714   -4.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    3.3282   -3.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    1.2422   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6214   -2.1549    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -2.8587    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -2.2671    2.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -2.7310    3.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -1.7563    3.6101 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -0.6988    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.4497    2.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    0.5118    3.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    1.7752    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    3.0504    2.8760 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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 23 24  1  0  0  0  0
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 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
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 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
$$$$

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