Molecule FYI-1007730

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A

Molecule Summary:

ID: FYI-1007730
Names:
InChIKey: QAOZHSAKGAJKIK-UHFFFAOYSA-N
SMILES: COc1cc(Cl)cc(C(=O)NCCC(=O)N(C)C)n1

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

Molecule ID: FYI-1007730 Edit

Molecule Structure InChIKey: QAOZHSAKGAJKIK-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007730
FYIcenter.com

 19 19  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
  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007730-3D
FYIcenter.com

 35 35  0  0  0  0  0  0  0  0999 V2000
    3.1230    1.3198   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.1010    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -0.2762    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -1.4406    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -1.8189    3.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -3.2517    3.8465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0579    3.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    0.0813    2.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.9023    3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484    0.5583    4.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    2.0212    2.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    2.9019    3.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418    2.4970    2.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8416    3.4125    3.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782    4.3426    3.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408    3.1637    2.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369    2.0974    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2225    4.0162    3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    0.4971    1.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.5184   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.2444   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    2.1639    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -2.0379    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -1.3414    4.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.2390    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965    2.8814    4.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    3.9222    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210    2.5555    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9692    1.4669    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    1.4830    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    1.4566    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0091    2.5471    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    4.7984    3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031    4.4886    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552    3.3960    3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  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 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  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 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  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
M  END
$$$$

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2024-03-23, 1332👍, 0💬