Molecule FYI-1013853

A

Molecule Summary:

ID: FYI-1013853
Names:
InChIKey: NEEYIVBSRQMSDA-NNIWKIFQSA-N
SMILES: COc3cc(/C=C/2CCCN([C@@H](C)c1ccc(F)cc1)C2=O)ccc3c4ncc(C)o4

Received at FYIcenter.com on: 2025-02-04

Molecule ID: FYI-1013853 Edit

Molecule Structure InChIKey: NEEYIVBSRQMSDA-NNIWKIFQSA-N

Molecule Structure SMILES String: COc3cc(/C=C/2CCCN([C@@H](C)c1ccc(F)cc1)C2=O)ccc3c4ncc(C)o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013853
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    6.0623   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   13.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   14.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   14.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   13.4229    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  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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  6  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22 21  2  0  0  0  0
 23  5  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013853-3D
FYIcenter.com

 56 59  0  0  1  0  0  0  0  0999 V2000
    6.9882    1.9408   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    0.7210   -0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.5947   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    1.6434   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.4246   -3.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    2.5096   -3.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.3314   -3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    3.3567   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    2.8941   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    3.8343   -3.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    3.9945   -4.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    4.0642   -6.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0972    2.7206   -6.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    5.2826   -6.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    6.4811   -7.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    7.6171   -7.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    7.5647   -7.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    8.6539   -7.3532 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    6.3979   -6.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    5.2592   -6.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    4.1208   -4.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    4.6514   -5.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.1521   -3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.8882   -2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.6794   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.7716   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -3.0771   -0.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -3.5877    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532   -2.5653    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4514    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952   -1.3954    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    1.7909   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    2.7286   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932    2.2318   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    2.6383   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.5499   -4.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    4.3760   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    2.7188   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    2.8743   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    1.8712   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    4.8311   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    3.4556   -4.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    4.1581   -7.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.4558   -6.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.9114   -6.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.7354   -7.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    6.5281   -7.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    8.5368   -7.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    6.3792   -6.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    4.3564   -6.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.0409   -3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.8715   -2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -4.6514    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364   -3.4352    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -1.9466    3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128   -1.8674    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  6  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 863👍, 0💬