Molecule FYI-1003285

A

Molecule Summary:

ID: FYI-1003285
Names:
InChIKey: OKERXLFTKCXYMC-UHFFFAOYSA-N
SMILES: COc3ccc(c2ncc(c1ccccc1OC)o2)c(OC)c3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003285 Edit

Molecule Structure InChIKey: OKERXLFTKCXYMC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c2ncc(c1ccccc1OC)o2)c(OC)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003285
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8272    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    7.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    7.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    5.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    7.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    8.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    9.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    6.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8651    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186    1.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116    6.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    9.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003285-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    0.7343   -0.1663    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -2.3790   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    1.7655   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    1.5387   -0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.2414    0.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.3505    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.9963    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.3972    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.9860    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -1.0620   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.9959    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.9611   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -2.2543    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.4271   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.9194    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -1.1959    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    1.6309    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    1.5205   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -0.6365    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.7217   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -3.0168   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    3.1393   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    2.9162    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    1.5742    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -3.1642    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1732   -2.2571    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    2.6774    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    2.5652   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -1.2581    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354    1.1560   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -4.0565   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011   -3.0466   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.5740   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    3.6275   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.6388    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    3.2652   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    3.0599    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    3.5332   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923    3.2466    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2615👍, 0💬