Molecule FYI-1005473

A

Molecule Summary:

ID: FYI-1005473
Names:
InChIKey: GCRJEZJCCVGLBA-BPCJTMIDSA-N
SMILES: C=C/2CC[C@H]1C(C)(C)CCC[C@]1(C)C2=C/CC(C)=O

Received at FYIcenter.com on: 2023-10-31

Molecule ID: FYI-1005473 Edit

Molecule Structure InChIKey: GCRJEZJCCVGLBA-BPCJTMIDSA-N

Molecule Structure SMILES String: C=C/2CC[C@H]1C(C)(C)CCC[C@]1(C)C2=C/CC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005473
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    7.4622    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.8124    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  2  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  8  1  6  0  0  0
 10  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  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  5  1  0  0  0  0
 17  9  1  0  0  0  0
 17 18  1  6  0  0  0
 19  6  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005473-3D
FYIcenter.com

 47 48  0  0  1  0  0  0  0  0999 V2000
    0.9316   -0.2757    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -0.0935    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.3220    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -1.3855   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -0.0987   -0.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6408   -0.1372   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -0.2457   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -1.3458   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    1.1338   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    2.4192   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    2.3459   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    1.1852   -0.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0419    1.2771   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.2188   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    2.3711   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    3.7478   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    4.6450   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    5.9615   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    4.3377   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -1.2613    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.5090    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -2.2298    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -1.3930    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -1.5938   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -2.2429   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.0301    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -1.0642   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4892   -1.3091   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619    1.2117   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    1.0579    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    2.6765   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    3.2438   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    3.3400   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    2.2293    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    1.9596   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.6435   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    0.2970   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    2.3450    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    3.6723   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    4.3017    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    6.2189   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    6.7623   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    5.8790   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
$$$$

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2023-11-06, 1181👍, 0💬