Molecule FYI-1002296

A

Molecule Summary:

ID: FYI-1002296
Names:
InChIKey: MNOIJTYXHXCFST-UHFFFAOYSA-N
SMILES: CN3CC=C4CCc1cnc([nH]1)c2cccc(n2)C3=N4

Received at FYIcenter.com on: 2023-02-21

Molecule ID: FYI-1002296 Edit

Molecule Structure InChIKey: MNOIJTYXHXCFST-UHFFFAOYSA-N

Molecule Structure SMILES String: CN3CC=C4CCc1cnc([nH]1)c2cccc(n2)C3=N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002296
FYIcenter.com

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.6857    7.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    5.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    5.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    4.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    7.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    3.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    5.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    1.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6  2  1  0  0  0  0
  7  9  1  0  0  0  0
  7  1  2  0  0  0  0
  8 16  1  0  0  0  0
  9  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 13 20  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  2  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002296-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.1553   -2.1029   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.9806   -0.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    0.2745   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.1927    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.7201    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3130    1.4407    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    2.8877    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2915    2.7765    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    3.1828   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4545    2.0517   -1.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2297    1.0619   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695    1.6726    0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7981   -0.3522   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5403   -1.3407    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8556   -2.4582    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538   -2.5434    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -1.5580   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -0.5005   -0.8546 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.1641    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -0.6402    1.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -1.7916   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -2.4117    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -2.9505   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.0703   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.8078   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    2.2471    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.1852   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    0.8588    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589    3.4225    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541    3.3977    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    4.1028   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9108    1.1104    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890   -1.1784    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963   -3.1976    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161   -3.3101    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
$$$$

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2023-03-17, 1218👍, 0💬