Molecule FYI-1009006

A

Molecule Summary:

ID: FYI-1009006
Names:
InChIKey: NEQCAQFRUOSVFE-UHFFFAOYSA-N
SMILES: COc3cc(Nc2cc(Nc1ccc(Cl)cc1)ncn2)cc(OC)c3OC

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009006 Edit

Molecule Structure InChIKey: NEQCAQFRUOSVFE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(Nc2cc(Nc1ccc(Cl)cc1)ncn2)cc(OC)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1009006
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   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
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   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
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.0999    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
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 16  2  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009006-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
   -8.9191   -1.4139    0.4599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.0560    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.6977    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.6689    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    1.2210    0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    1.1511    0.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.0522   -1.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    0.0164   -1.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.6455    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074   -0.4970    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    0.8901    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -1.3127    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    1.4613    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.7414    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.8037   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.1965    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.7692   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586    0.5405    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -0.6882   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    1.1649    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.3010   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281   -1.2925   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563    0.5607    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -1.2841   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    3.1044    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -3.3512    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -0.6681    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    2.5324    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -1.3926    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    2.1805    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    1.7995    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    2.0399    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952   -1.2321   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    2.1225    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9053   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795   -2.2530   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589    1.0587    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   -1.7306   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364   -0.3409   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -1.9772   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    3.4564   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    3.4011    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    3.5916    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -4.4212    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -3.0153    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -3.1902    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1195👍, 0💬