Molecule FYI-1004572

A

Molecule Summary:

ID: FYI-1004572
Names:
InChIKey: UALUZFGKRXXJIJ-UHFFFAOYSA-N
SMILES: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(Cl)c(Cl)c1)no2

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004572 Edit

Molecule Structure InChIKey: UALUZFGKRXXJIJ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(Cl)c(Cl)c1)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004572
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.0656    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.8624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  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 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004572-3D
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.0389    0.1323    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -0.2007    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -1.3020    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.9520    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -1.7742    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -1.1742    0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -2.9580    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -3.6459   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -4.9756    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -5.3810    1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -5.7165   -0.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -7.0987   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -7.9731   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -9.3283   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -9.8236   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109  -11.4991   -1.8068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -8.9611   -2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -9.4996   -4.3042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -7.6070   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.2818    1.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    0.7490    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -0.7057   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    0.3605    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.9989   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -2.2286   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222   -0.3836    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -1.8213    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -5.1575   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -7.6321    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -9.9850    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -6.9493   -3.2701 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  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  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 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2023-09-23, 2437👍, 0💬