Molecule FYI-1007065

A

Molecule Summary:

ID: FYI-1007065
Names:
InChIKey: VFLQYJLWPXQAHM-UHFFFAOYSA-N
SMILES: O=C(CC2Sc1ccccc1NC2=O)Nc4nc3ccccc3[nH]4

Received at FYIcenter.com on: 2024-01-29

Molecule ID: FYI-1007065 Edit

Molecule Structure InChIKey: VFLQYJLWPXQAHM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CC2Sc1ccccc1NC2=O)Nc4nc3ccccc3[nH]4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007065
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.9531    0.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    1.4959    0.0000 O   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  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007065-3D
FYIcenter.com

 38 41  0     1  0  0  0  0  0999 V2000
   -2.1041    0.2911    1.2898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    2.8967   -1.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    2.3766    1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.7684   -0.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.2128   -0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.1747   -1.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.6860    0.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    1.2892   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9861    2.4682    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    1.7418   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.8848    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -0.5227   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.0287    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    0.6046   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -0.6266   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -2.1701    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -1.4394   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.0756    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -3.0871    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   -2.7212   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -1.4451   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -0.3466    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -1.7043   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -1.1658    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.6491   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    3.1445    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    3.0674   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414    1.0155   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    1.0377   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -2.4713    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -1.1669   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.3808   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -4.0832    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564   -3.4317   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -1.8618   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    0.0670    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776   -2.3371   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.3853    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2024-02-11, 903👍, 0💬