Molecule FYI-1015442

A

Molecule Summary:

ID: FYI-1015442
Names:
InChIKey: DOQHYHTYZDFGTQ-UHFFFAOYSA-N
SMILES: CCCNC2CN=C(C(=O)Nc1ccc(Cl)cc1O)C=N2

Received at FYIcenter.com on: 2025-09-02

Molecule ID: FYI-1015442 Edit

Molecule Structure InChIKey: DOQHYHTYZDFGTQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCNC2CN=C(C(=O)Nc1ccc(Cl)cc1O)C=N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015442
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015442-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    0.9520   -0.2730    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -0.0150   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    1.2503    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    1.3799    0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    2.4537    0.6175 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3063    2.4619    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    1.1121    2.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082    0.5311    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -0.9219    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759   -1.3713    1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -1.5775    2.9581 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696   -2.9405    3.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -3.7716    2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -5.1177    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -5.6405    4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -7.3042    4.4952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -4.8267    4.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -3.4801    4.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -2.6622    4.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    1.2764    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    2.2540    0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.1800   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    0.5593    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -0.4150    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.0646   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.8843    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    1.1353    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    2.1287    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    1.4841   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    3.4300    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    2.7556    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    3.1874    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -1.0410    3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -3.4049    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499   -5.7435    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -5.2554    5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -3.1790    5.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801    0.9388    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  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 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

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2025-11-06, 648👍, 0💬