Molecule FYI-1003280

A

Molecule Summary:

ID: FYI-1003280
Names:
InChIKey: NJRDTMWDUUAVJH-UHFFFAOYSA-N
SMILES: COc3ccc(c2cnc(c1cccc(OC)c1OC)o2)cc3

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

Molecule ID: FYI-1003280 Edit

Molecule Structure InChIKey: NJRDTMWDUUAVJH-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c2cnc(c1cccc(OC)c1OC)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003280
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.4497    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4877    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2343    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7030    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9757    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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003280-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    0.2795    0.1993    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -1.7158   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   -0.2245   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    1.0202   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -1.7385    0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    0.2613    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.4881    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.7173    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -0.3691    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -0.2692    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    0.3775   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.6383    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.8917    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    1.0414   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -1.1466    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    1.7546    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    2.3849    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    1.4746   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -0.7134    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    0.5973   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -2.1591   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7696    0.6125   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470    0.0712   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    2.1574    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.8329    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.7528   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -2.1730    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895    2.3980    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    3.4569    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    2.4966   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -1.4463    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -3.2526   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.8086   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -1.8115   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6123   -0.0310   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    1.0738    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6607    1.3508   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -0.2499    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -0.7750   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.5767   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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, 1964👍, 0💬