Molecule FYI-1006135

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A

Molecule Summary:

ID: FYI-1006135
Names:
InChIKey: FVMBSMBXEVMMGH-UHFFFAOYSA-N
SMILES: COc1ccc(C(=O)OCCC(C)C)cc1

Received at FYIcenter.com on: 2023-11-28

Molecule ID: FYI-1006135 Edit

Molecule Structure InChIKey: FVMBSMBXEVMMGH-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(C(=O)OCCC(C)C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006135
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006135-3D
FYIcenter.com

 34 34  0     0  0  0  0  0  0999 V2000
    1.2441    0.0644   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -2.1147    0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744    0.4520   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    0.9565   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.1013   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.1845    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.4931    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -0.0163   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -0.9978    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -0.6192    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.5710   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.6886    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.1001   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.2099   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    1.0493    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    1.8082    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    1.9442   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    1.4531   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.8884    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -0.9788   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -0.5157    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465    0.5580    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -0.5467    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    1.1263    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -1.0470   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394   -0.0049   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    0.2683   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -2.5949   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    1.4448    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -1.9537   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    2.0827    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3913    1.9112   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    2.5002   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    2.0601    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-08, 1426👍, 0💬