Molecule FYI-1007731

A

Molecule Summary:

ID: FYI-1007731
Names:
InChIKey: WGKQPGIEGKYJNS-UHFFFAOYSA-N
SMILES: COc1cc(Cl)cc(C(=O)N(C)CCC(=O)N(C)C)n1

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007731 Edit

Molecule Structure InChIKey: WGKQPGIEGKYJNS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(Cl)cc(C(=O)N(C)CCC(=O)N(C)C)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007731
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    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    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007731-3D
FYIcenter.com

 38 38  0  0  0  0  0  0  0  0999 V2000
    1.5776   -1.0735   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.0854   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    0.8619   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    2.1599   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    2.9449   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    4.5828   -0.6825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    2.4172   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    1.0887   -2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.4938   -2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    1.2582   -3.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -0.8506   -2.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -1.8252   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903   -1.3600   -3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9748   -0.7637   -2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -1.3480   -3.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378   -2.2783   -4.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4344   -0.7902   -2.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6024    0.2868   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6572   -1.2815   -3.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    0.3141   -2.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.6779   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -1.6989   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.7837   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    2.5460   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    3.0152   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -1.3903   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -2.3376   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -2.5563   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -1.1295   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066   -2.4536   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170   -0.9543   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856    0.3171   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6643    0.6268   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0808    1.1352   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2485   -0.0701   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -2.0741   -4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3108   -1.6703   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1538   -0.4489   -4.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  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 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

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2024-03-23, 159👍, 0💬