Molecule FYI-1010117

A

Molecule Summary:

ID: FYI-1010117
Names:
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: C[C@]14CCC(=O)C=C1CC[C@H]3[C@@H]2CC[C@H](C(=O)CO)[C@@]2(C)C[C@H](O)[C@@H]34

Received at FYIcenter.com on: 2024-05-28

Molecule ID: FYI-1010117 Edit

Molecule Structure InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N

Molecule Structure SMILES String: C[C@]14CCC(=O)C=C1CC[C@H]3[C@@H]2CC[C@H](C(=O)CO)[C@@]2(C)C[C@H](O)[C@@H]34

Download SDF Download SVG Structure in 2D SDF:

FYI-1010117
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
    8.0877    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7634    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3306    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  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  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  6  0  0  0
 12 11  1  1  0  0  0
 12  2  1  0  0  0  0
 13 12  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
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010117-3D
FYIcenter.com

 55 58  0     1  0  0  0  0  0999 V2000
   -0.0648   -1.8752    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    0.2890    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.3792   -1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -1.9359   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.2021   -0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0574    0.0513    0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2827    1.0773    0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9394   -0.2620   -0.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4203   -0.4413    0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4346   -1.2594   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    0.5116   -0.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0020   -1.4916    0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9377    2.4513   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    2.2719   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    2.0402   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.8346    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -0.0394    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    2.1379    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -1.6525   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.6870    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.1597   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.7044   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.8448   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -0.4147   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -1.4098   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    1.1720   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    1.0841    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.1627   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -1.2452   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -2.1086   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.3334   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.3526   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    3.3164   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    2.7219    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    3.2030    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.3651   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    2.3738    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    2.5357   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    0.0404    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.7676    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.9830    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    2.1964    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    2.9971    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -1.6062   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -2.5964    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.5606    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    0.0101    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.7067    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -2.5241   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025   -1.8771    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -1.0914    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    1.7691   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.1710   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.1750   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -1.2875   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1621👍, 0💬