Molecule FYI-1004307

A

Molecule Summary:

ID: FYI-1004307
Names:
InChIKey: MKGPPLHVSNADQG-UHFFFAOYSA-N
SMILES: Cc2cc(/C(N)=N\\OC(=O)Nc1ccc(Cl)cc1)no2

Received at FYIcenter.com on: 2023-08-29

Molecule ID: FYI-1004307 Edit

Molecule Structure InChIKey: MKGPPLHVSNADQG-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(/C(N)=N\OC(=O)Nc1ccc(Cl)cc1)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004307
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.2224    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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
    2.4249    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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    8.5669    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.3543    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 19  4  2  0  0  0  0
 20 19  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004307-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
    7.4705   -1.0857   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084    0.1021   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.9722    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.1073    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.8559    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896    1.0471   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.2225    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    2.3872   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.3972    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    0.3139   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -1.1422    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    1.3087    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.9730   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    1.0065   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    0.8502    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -1.4317   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4072   -2.2686    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -0.5200   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.1140    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -1.8640    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.3793    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.7376   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    1.8663    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    1.5720    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.5020   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776   -3.2264   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0460   -2.2359    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481   -2.2349   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    2.9763   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.8495   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  2  3  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$

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2023-09-07, 1052👍, 0💬