Molecule FYI-1008265

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A

Molecule Summary:

ID: FYI-1008265
Names:
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
SMILES: COc2ccc1ccc(=O)oc1c2C/C=C(C)/C

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008265 Edit

Molecule Structure InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc1ccc(=O)oc1c2C/C=C(C)/C

Download SDF Download SVG Structure in 2D SDF:

FYI-1008265
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008265-3D
FYIcenter.com

 34 35  0     0  0  0  0  0  0999 V2000
   -1.1361    1.0919   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.0491   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    2.6103   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -0.4851   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -1.5270   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.8088   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    1.7971    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.7950   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.3042    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.4779    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1838    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    3.1256    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -2.4318    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    3.3857    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    2.3559   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -3.2254    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.7418   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -2.2776   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.0811   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -2.2516   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -2.8331    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.2260    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    0.0133    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    3.8980    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    4.3749    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -3.7173    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -2.5733    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -4.0022    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.9806   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -2.4831   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -1.2301    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -3.3248   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -2.1497    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -1.6689   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 1538👍, 0💬