Molecule FYI-1005794

A

Molecule Summary:

ID: FYI-1005794
Names:
InChIKey: UFEOMHFPJREVTP-UHFFFAOYSA-N
SMILES: CC(=O)OCC(=O)C3=CCC4C2CCC1=CC(=O)C=CC1(C)C2=CCC34C

Received at FYIcenter.com on: 2023-11-15

Molecule ID: FYI-1005794 Edit

Molecule Structure InChIKey: UFEOMHFPJREVTP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OCC(=O)C3=CCC4C2CCC1=CC(=O)C=CC1(C)C2=CCC34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005794
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.8126   10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    7.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   10.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   11.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    9.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    8.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    7.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    6.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    6.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    8.4216    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 19  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005794-3D
FYIcenter.com

 53 56  0     1  0  0  0  0  0999 V2000
    3.7111    1.4937    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    0.4739   -0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040    0.0495   -2.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -1.1178   -1.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.0133    0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9848    0.2959    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3675   -0.8084    1.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9484    0.4347    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    1.2860   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -1.8541   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    0.5846    0.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1356   -2.0898    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -0.2546    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.3447   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -1.9539    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.9299    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -1.4279   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.7599    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.0070    1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.6908   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.4082    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785   -0.9250   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    1.5330   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    0.2073   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.2871   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -0.0582   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    0.8106   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -1.5637    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.6505    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.0503   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    2.2942    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -1.6247   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -2.9247   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -2.9329    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -2.3432   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.2258   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.8458    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -2.8798    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    0.2783    2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    1.8932    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    1.1183    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.0153   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    0.2950    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    1.9787    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747    1.0982    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.7036   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -1.8979   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125    2.3716   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.2608    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.4015   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    0.9316    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    1.7828   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560    0.3504   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2418👍, 0💬