Molecule FYI-1005248

A

Molecule Summary:

ID: FYI-1005248
Names:
InChIKey: XVDROIBSWPVVED-IBGZPJMESA-N
SMILES: CCc3cnn4c(NCc1cccc(OC)c1)cc(N2CCCC[C@H]2CCO)nc34

Received at FYIcenter.com on: 2023-10-19

Molecule ID: FYI-1005248 Edit

Molecule Structure InChIKey: XVDROIBSWPVVED-IBGZPJMESA-N

Molecule Structure SMILES String: CCc3cnn4c(NCc1cccc(OC)c1)cc(N2CCCC[C@H]2CCO)nc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005248
FYIcenter.com

 30 33  0  0  1  0  0  0  0  0999 V2000
    6.0622   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    8.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957   10.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  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
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
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 16 13  1  0  0  0  0
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 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005248-3D
FYIcenter.com

 61 64  0  0  1  0  0  0  0  0999 V2000
    1.2498   -0.4435    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    0.1633    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    1.3619    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.3962    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    2.6280    2.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    3.4275    1.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    4.8303    1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    5.5609    2.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    5.7187    3.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    7.1558    4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    7.4060    5.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    8.7037    6.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    9.7779    5.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    9.5563    4.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   10.5208    3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   11.8508    3.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    8.2500    3.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    5.4175    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    4.5631   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3585    5.9655   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2035👍, 0💬