Molecule FYI-1015411

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A

Molecule Summary:

ID: FYI-1015411
Names:
InChIKey: KYOXMGPBBAGMJI-UHFFFAOYSA-N
SMILES: O=C(Nc1cc(Cl)ccc1O)C2=NCC(Cl)N=C2

Received at FYIcenter.com on: 2025-09-01

Molecule ID: FYI-1015411 Edit

Molecule Structure InChIKey: KYOXMGPBBAGMJI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1cc(Cl)ccc1O)C2=NCC(Cl)N=C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015411
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    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
    1.2125    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  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
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015411-3D
FYIcenter.com

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.8303    0.0305    0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.0529    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.8021   -0.9306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.7558   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    2.2125   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    3.1375   -2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    3.6736   -2.2513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    3.6293   -3.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    3.1971   -3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    2.2712   -2.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    1.8308   -3.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -0.9058    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -0.7829    0.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.7398    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -2.6839    2.6014 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4166   -2.1957    4.3061 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -2.8164    2.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.9739    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    0.6213   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    1.8771   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    4.3484   -4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    3.5893   -4.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    2.2616   -3.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -1.1604    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -2.3554    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -3.6819    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -2.0147    1.4845 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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

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2025-11-06, 1041👍, 0💬