Molecule FYI-1003281

A

Molecule Summary:

ID: FYI-1003281
Names:
InChIKey: QEJRFIJWWKDOGM-UHFFFAOYSA-N
SMILES: COc3ccc(OC)c(c2cnc(c1cccc(OC)c1OC)o2)c3

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

Molecule ID: FYI-1003281 Edit

Molecule Structure InChIKey: QEJRFIJWWKDOGM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(OC)c(c2cnc(c1cccc(OC)c1OC)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003281
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.9080    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    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
    8.7309    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    7.1103    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
    8.1614    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766    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
   10.1231    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0849    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1613    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    7.6145    0.0000 O   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
    6.8247    7.1819    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
  8 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003281-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
   -0.0147    0.4404   -0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.8283    1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.5999   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848   -1.4927    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.3203    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.6709   -0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.1934   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    1.1026   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.0507   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    1.4770   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.0381    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.1053   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.6727    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    2.4039   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    1.8996   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -0.3820    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -0.1468    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -1.9248   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.4455   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    1.5558   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.4150   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -2.1864    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -2.9386   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -1.7712    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    1.6574    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.6866    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    3.1964   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    2.7917   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -2.9431   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.0876   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    2.1767   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574    0.2106   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -2.5165    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -2.8194    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -2.3061   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -3.6577   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -3.0449   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -3.1651   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   -2.6880    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -0.9824    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329   -1.9734    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6161    2.3840    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    1.7709    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2606👍, 0💬