Molecule FYI-1002832

A

Molecule Summary:

ID: FYI-1002832
Names:
InChIKey: BJKUXYQNBWGORD-SDNWHVSQSA-N
SMILES: CC14CCC=CC1=CCC3C2CC/C(=C\\C(=O)O)C2(C)CC(=O)C34

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002832 Edit

Molecule Structure InChIKey: BJKUXYQNBWGORD-SDNWHVSQSA-N

Molecule Structure SMILES String: CC14CCC=CC1=CCC3C2CC/C(=C\C(=O)O)C2(C)CC(=O)C34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002832
FYIcenter.com

 24 27  0  0  0  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
    9.0245    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4571    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
   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
    7.1509    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    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
    1.2124    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9235    0.0000 O   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
  2  1  1  0  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  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  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  1  0  0  0  0
 16 15  1  0  0  0  0
 16 10  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
 19 15  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 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002832-3D
FYIcenter.com

 50 53  0  0  1  0  0  0  0  0999 V2000
    0.9607    0.7209   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.7067   -2.3648 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6281   -1.5941   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -3.1537   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -3.7664   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -2.9459   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.5679   -3.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -0.9774   -4.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.1853   -5.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -0.8705   -4.1656 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9038   -2.0106   -3.9687 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4337   -2.4935   -5.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -2.9705   -4.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094   -1.7473   -4.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189   -0.8605   -4.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.9508   -6.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846   -1.3194   -7.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947   -0.5008   -6.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467   -1.5937   -3.0911 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5139   -2.6000   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.2818   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -0.4255   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.5256   -0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.3702   -2.7286 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4965    1.1294   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.4386   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    0.7357   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -1.3998   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.2066   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -3.5219   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -3.5028   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -4.3644   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -2.7878   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.0396   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.5324   -6.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -2.2132   -5.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.0005   -4.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -2.8942   -3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -1.6624   -6.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -3.2777   -5.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -3.2272   -5.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -3.8763   -4.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    0.0453   -4.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   -0.2981   -5.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799   -3.5970   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -2.7252   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -2.2284   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.5936   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   -0.0599   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.7179   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  3  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 34  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 24  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 3077👍, 0💬