Molecule FYI-1003279

A

Molecule Summary:

ID: FYI-1003279
Names:
InChIKey: RHRDBOQLSJDTNS-UHFFFAOYSA-N
SMILES: COc3cccc(c2cnc(c1cccc(OC)c1OC)o2)c3

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

Molecule ID: FYI-1003279 Edit

Molecule Structure InChIKey: RHRDBOQLSJDTNS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2cnc(c1cccc(OC)c1OC)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003279
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8272    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    8.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    9.4165    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
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003279-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
   -0.5524    0.0997    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.6810   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    0.0045   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -2.2577   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    2.0265    0.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.1160    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    0.7319    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    1.1043    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    0.3771   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    0.7315    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -1.4504    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -0.4640   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    2.2716    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -0.5988   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    1.7012    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -1.7984    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -2.2916    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -0.9597   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    1.3405    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    0.0101   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    1.9768   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -0.9220   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -3.1981   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -1.8625    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    3.2678    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -1.3295   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    2.7450    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -2.5092    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -3.3301    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640    2.0953    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5627   -0.2648   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    3.0589   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    1.4906   -2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    1.6609   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -0.3805   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -1.2814    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.7414   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -2.9802   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -3.2773    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -4.1787   -0.8074 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 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  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 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  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
 19 20  1  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, 2407👍, 0💬