Molecule FYI-1014099

A

Molecule Summary:

ID: FYI-1014099
Names:
InChIKey: MXVIKAXDFGMSLK-TXECMVRBSA-N
SMILES: CCOC(=O)[C@H]3[C@H]1C=CC=CC=C1C2C(=O)OC[C@@H]23

Received at FYIcenter.com on: 2025-03-01

Molecule ID: FYI-1014099 Edit

Molecule Structure InChIKey: MXVIKAXDFGMSLK-TXECMVRBSA-N

Molecule Structure SMILES String: CCOC(=O)[C@H]3[C@H]1C=CC=CC=C1C2C(=O)OC[C@@H]23

Download SDF Download SVG Structure in 2D SDF:

FYI-1014099
FYIcenter.com

 19 21  0  0  1  0  0  0  0  0999 V2000
    9.5568    3.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981    6.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    5.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
  6  5  1  0  0  0  0
 13 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014099-3D
FYIcenter.com

 35 37  0  0  1  0  0  0  0  0999 V2000
    3.0376    1.0231   -2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    1.2701   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.8318   -0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    3.1832   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    3.8655   -1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    3.6996    0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7477    5.2469    1.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2710    6.3448    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    7.6644    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    8.2748    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    7.6388    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    6.4739    3.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    5.3482    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    4.0736    3.3125 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9862    3.2636    4.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    3.6209    5.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    2.0076    4.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.9763    2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    3.0285    2.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3778    0.6979   -3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.2439   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    1.9198   -2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.3219   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.9259   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    3.4832    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130    5.5197    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    6.0641   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    8.3563   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    8.8819    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    7.2700    2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    6.4563    4.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    4.2415    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    0.9666    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    2.2398    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    2.6526    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6  4  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  1  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  3  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  6  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1146👍, 0💬