Molecule FYI-1007186

A

Molecule Summary:

ID: FYI-1007186
Names:
InChIKey: DSXRKUOOCKEVKL-MDZDMXLPSA-O
SMILES: CC(=O)[OH+]c2cc(/C=C/c1cccc(C#N)c1)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007186 Edit

Molecule Structure InChIKey: DSXRKUOOCKEVKL-MDZDMXLPSA-O

Molecule Structure SMILES String: CC(=O)[OH+]c2cc(/C=C/c1cccc(C#N)c1)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007186
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4247    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007186-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.0037   -0.8763    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -1.0192    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.6794    2.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.3074    1.1168 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.5918   -0.3214    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -1.4650    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -1.4524    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240   -2.6223    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661   -2.6957    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   -3.8505    2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -5.1648    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   -6.2351    2.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0899   -6.0071    3.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007   -4.7086    3.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180   -4.4718    4.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   -4.2748    4.4532 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8223   -3.6361    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.3860    1.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    0.7050    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985    1.7685    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    2.9483   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    3.0755   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    2.0298    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    0.8081    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.6192    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.0816    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    0.1204    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.4644    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -2.3722    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -3.4489    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -1.8487    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768   -5.3816    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266   -7.2489    2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791   -6.8509    3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -2.6270    3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5848    1.6818    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    3.7599   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    4.0043   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    2.2160    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  3  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

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2024-02-18, 171👍, 0💬