Molecule FYI-1015412

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A

Molecule Summary:

ID: FYI-1015412
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-1015412 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-1015412
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-1015412-3D
FYIcenter.com

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.0859    0.1658   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    0.1045    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.7924    1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.8639    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.3238    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -3.3663    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -3.9210    1.6004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -3.9620    3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -3.5271    3.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -2.4927    2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -2.0528    3.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    1.1527   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    1.0620   -0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    2.0207   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    3.2323   -1.6300 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3823    3.4536   -3.2663 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    3.1969   -1.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.2464   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -0.6227    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -1.9017    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -4.7649    3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -3.9981    4.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -2.5982    3.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    1.4417   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    2.4063   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1422   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    2.1994   -1.3727 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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