Molecule FYI-1003008

A

Molecule Summary:

ID: FYI-1003008
Names:
InChIKey: ATBXCKLXXDLBAC-UHFFFAOYSA-N
SMILES: O=C(O)c3cccc(C#Cc2cc(NC(=O)Nc1ccnc(Cl)c1)ccn2)c3

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003008 Edit

Molecule Structure InChIKey: ATBXCKLXXDLBAC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c3cccc(C#Cc2cc(NC(=O)Nc1ccnc(Cl)c1)ccn2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003008
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   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
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    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  2  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  8  1  0  0  0  0
 10  9  3  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 27 15  2  0  0  0  0
 27 11  1  0  0  0  0
 28  8  2  0  0  0  0
 28  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003008-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
    8.8337    3.2867    0.4148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -1.7157   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0335    1.7666   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4197    1.3733   -2.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -0.2413    0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.5312    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.6777   -0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056    0.7639   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.0516   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    0.6097    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -0.5184    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -0.5926   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -2.3970   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.3658    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -0.0183    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978    0.8885   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987    0.4239   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737    0.0041    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    1.8174    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -0.5210   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349    0.9108    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -3.1603   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7726    0.4688    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499    1.8416    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407   -0.3922   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.8910    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -0.4924    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7930    1.3490   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    0.7302    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    0.5297    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    1.4006    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -2.9036   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.4047   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078    2.7128    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -1.5000   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -0.3369    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414    1.2642    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -4.2150   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903    0.4862    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669   -1.2436   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5615    2.0750   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 28  1  0  0  0  0
  3 41  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 13 22  2  0  0  0  0
 13 32  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
$$$$

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2023-05-31, 2227👍, 0💬