Molecule FYI-1003291

A

Molecule Summary:

ID: FYI-1003291
Names:
InChIKey: MYFSLKYXLCMGDC-UHFFFAOYSA-N
SMILES: COc3ccc(OC)c(c2cnc(c1ccccc1OC)o2)c3

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

Molecule ID: FYI-1003291 Edit

Molecule Structure InChIKey: MYFSLKYXLCMGDC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(OC)c(c2cnc(c1ccccc1OC)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003291
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9081    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3767    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    3.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850    3.9831    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
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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
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  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003291-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    0.4679    0.2373   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.7711   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811    0.7218    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -1.0827    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    2.4101   -0.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.1989   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.9456   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.6937   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.1844   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -1.1355   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.8233    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    2.2634   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.1131    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4210    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.8457   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -1.2214   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.3507   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.8788    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    0.8930   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188   -0.2217    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -3.1351   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635    2.0879    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -2.2101    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    1.8606    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2338   -1.7787   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.2201   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -1.7362    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320    1.4041   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -0.5772    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -3.4794   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -3.7693   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -3.2435   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    2.2046    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937    2.7304    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    2.4106    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -2.6123    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -3.0085    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -1.9240    2.9221 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 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  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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2023-06-19, 3713👍, 0💬