Molecule FYI-1002788

A

Molecule Summary:

ID: FYI-1002788
Names:
InChIKey: NGHDLLHBVDWOLF-LTGZKZEYSA-N
SMILES: COc3cccc(NN=c2c(C)nn(C(=O)c1ccccc1F)c2=O)c3

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002788 Edit

Molecule Structure InChIKey: NGHDLLHBVDWOLF-LTGZKZEYSA-N

Molecule Structure SMILES String: COc3cccc(NN=c2c(C)nn(C(=O)c1ccccc1F)c2=O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002788
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.1681    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    8.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    9.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550    7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    5.5971    0.0000 F   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  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002788-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.8658    4.4562    2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    3.3279    2.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    2.7866    3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    3.2869    4.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    2.6367    4.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.4803    4.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    0.9514    3.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -0.2160    2.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308   -1.0493    3.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   -2.2913    2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010   -3.3150    3.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567   -2.9917    4.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788   -4.5036    3.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -4.3732    2.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -5.5024    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -5.4383    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -6.8548    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4228   -7.1501    2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924   -8.4153    3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276   -9.4171    2.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -9.1513    2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -7.8769    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -7.6615    1.3774 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -3.0428    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -2.4991    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    1.6307    2.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    4.7495    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    5.3081    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.2094    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    4.1796    4.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    3.0287    5.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.9942    4.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305   -0.5618    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -1.9330    5.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -3.2565    4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341   -3.5885    5.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -6.4022    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568   -8.6137    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384  -10.4028    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -9.9278    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    1.2543    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  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 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2292👍, 0💬