Molecule FYI-1015648

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A

Molecule Summary:

ID: FYI-1015648
Names:
InChIKey: BCEOSBXTTLJQQT-UHFFFAOYSA-N
SMILES: Cc2ccc(C)c(NC(=O)C1=NC=CNC1N)c2

Received at FYIcenter.com on: 2025-09-21

Molecule ID: FYI-1015648 Edit

Molecule Structure InChIKey: BCEOSBXTTLJQQT-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ccc(C)c(NC(=O)C1=NC=CNC1N)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015648
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   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  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  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  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  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015648-3D
FYIcenter.com

 34 35  0  0  1  0  0  0  0  0999 V2000
    2.7883   -0.2749    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.1130    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.1626    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    1.3174   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    0.2105   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.5680   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -1.0932   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -2.3190   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -2.5292    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.7195    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -3.9706   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -4.8001   -0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -6.0149   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323   -6.3641   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -5.5762    0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340   -4.2816    0.7066 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.6022   -4.1987    2.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.2272    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.6951    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.8889   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -0.7343    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    2.0473    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    2.3284   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.6104   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    0.4823    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -0.0339   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -3.1759   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -6.6835   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -7.2937   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610   -5.6691    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -3.5203    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -5.0374    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -4.3067    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -2.2176    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

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2025-09-24, 507👍, 0💬