Molecule FYI-1003310

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A

Molecule Summary:

ID: FYI-1003310
Names:
InChIKey: IZRRVTLVIFFTIF-UHFFFAOYSA-N
SMILES: COc1ccccc1c3coc(c2cccc(OC)c2OC)n3

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

Molecule ID: FYI-1003310 Edit

Molecule Structure InChIKey: IZRRVTLVIFFTIF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3coc(c2cccc(OC)c2OC)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003310
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.9123    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6985    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  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-1003310-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
   -0.0323    2.2490   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.4149   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -1.6668   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.4857    1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    0.0709    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.8134    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.9746   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.8052   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    0.2596   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.3755   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    1.8667    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -0.5112   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -0.8666    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    2.1282   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    0.8720   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.7311    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    0.5421    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -1.3803    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3584   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -0.7679   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -1.4495   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180   -1.7215   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -1.0314    2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8024    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    3.0426   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7438   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657    2.5510    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    0.5087    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -2.2579    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656    0.8333   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707   -1.1683   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -2.2962   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.5917   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.5323   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -2.7099   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747   -1.6385    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447   -0.9847   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -1.2448    3.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    0.0406    2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.5710    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  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 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  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
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  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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2023-06-19, 1687👍, 0💬