Molecule FYI-1003554

A

Molecule Summary:

ID: FYI-1003554
Names:
InChIKey: ZIQOJWBCDKUWJQ-UHFFFAOYSA-N
SMILES: COc5ccc(C(Cn3cnc2c1NC(=O)CSc1sc2c3=O)N4CCCC4)cc5

Received at FYIcenter.com on: 2023-07-01

Molecule ID: FYI-1003554 Edit

Molecule Structure InChIKey: ZIQOJWBCDKUWJQ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5ccc(C(Cn3cnc2c1NC(=O)CSc1sc2c3=O)N4CCCC4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003554
FYIcenter.com

 30 34  0  0  0  0  0  0  0  0999 V2000
   15.0282    6.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8158    7.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    6.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    7.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    6.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    4.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    2.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7847    4.9694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9660    3.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
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 11 10  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 15  2  0  0  0  0
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 23 22  1  0  0  0  0
 23 14  2  0  0  0  0
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 24 11  1  0  0  0  0
 25 24  2  0  0  0  0
 26  9  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003554-3D
FYIcenter.com

 52 56  0     1  0  0  0  0  0999 V2000
    2.9987   -2.2016    1.2854 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -1.0557    1.5516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -2.8715    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    4.6454    0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    1.9391   -0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -1.4115   -0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -1.1295   -0.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.3374   -1.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.8143   -0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -0.9625   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9212   -2.8556   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5264   -1.9257    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.0642   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.4840    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -0.4247   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7909   -0.1974   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9439    0.9382   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6520    0.0881    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
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  7 15  1  0  0  0  0
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  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
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 17 23  1  0  0  0  0
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 18 24  2  0  0  0  0
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 26 27  2  0  0  0  0
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 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 3315👍, 0💬