Molecule FYI-1005805

A

Molecule Summary:

ID: FYI-1005805
Names:
InChIKey: WOLGBOKVPHPWDN-UHFFFAOYSA-N
SMILES: O=[N+](O)c4ccc(N1CCOCC1)c(Nc3ccnc(Nc2cccc(Cl)c2)n3)c4

Received at FYIcenter.com on: 2023-11-16

Molecule ID: FYI-1005805 Edit

Molecule Structure InChIKey: WOLGBOKVPHPWDN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=[N+](O)c4ccc(N1CCOCC1)c(Nc3ccnc(Nc2cccc(Cl)c2)n3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005805
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005805-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.4351   -0.1548    0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.0332   -0.0494 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.1437   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    1.2405   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.3463    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    3.5702    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    3.7548   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    5.0719   -0.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    5.3828   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253    6.8505   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    7.7729   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    7.4590   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    6.0285   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    2.6076   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    2.6124   -1.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892    1.8308   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012    1.4295   -2.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.7646   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    0.5395   -4.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    0.9551   -4.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    0.7490   -5.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.6163   -5.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.6601   -7.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.5630   -7.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.4298   -5.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    0.4082   -4.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.2423   -3.2052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.5106   -4.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.5812   -3.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    1.3624   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -1.7519   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    2.2721    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    4.4139    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    5.2536   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6345    7.1209   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765    6.9920    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    8.1786   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    7.5935    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    5.9275   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    5.8566   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    2.4425   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531    1.6071   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    0.3851   -4.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    0.4299   -6.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.7815   -7.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.5970   -8.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.3506   -5.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.4844   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.4771   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  2  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
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 24 25  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 1975👍, 0💬