Molecule FYI-1000222

Home > Molecule

A

Molecule Summary:

ID: FYI-1000222
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O

Received at FYIcenter.com on: 2021-01-22

Molecule ID: FYI-1000222 Edit

Molecule Structure SMILES String: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000222
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   11.0251    9.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   10.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   11.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    9.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   10.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    9.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   10.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   11.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    9.3812    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    7.9889    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    6.3663    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
    2.3062    3.9945    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
    2.8104    1.6226    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
    0.5043    2.3719    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
    3.6757    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    8.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  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
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  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
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000222-3D
FYIcenter.com

 54 57  0  0  1  0  0  0  0  0999 V2000
    1.9503   -0.0082    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    0.0865    1.1242 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7760   -1.0045    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -2.4297    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -2.6626    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -3.7479    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -1.5320    2.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.2844    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    0.7736    3.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    2.0711    2.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    2.4728    1.8834 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7955    1.5756    0.6124 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8382    2.1884   -0.4615 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9712    3.7336   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    4.4194    0.7475 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8721    3.9693    1.6723 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6206    4.7973    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    6.1672    2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    5.9550    0.8969 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8953    6.6047    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    6.6128    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    7.2734   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    7.8618   -1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    4.0499    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    4.3666    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    1.5901   -1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834   -0.8985    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.0588    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.8544    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.8979   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.8867   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -3.1689   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -2.6146    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -1.7615    3.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    0.4387    3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.9568    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    1.9492    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    2.8219    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    2.2457    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    1.5275    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    1.9610   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    4.0936   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    3.9708   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    4.2707    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    4.8603    3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    4.3718    3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    6.8917    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    6.5351    2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    6.4623    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    8.0580   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    6.5272   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    7.8767   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.4618    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.9572   -2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-05-05, 1877👍, 0💬