Molecule FYI-1004311

A

Molecule Summary:

ID: FYI-1004311
Names:
InChIKey: LQTDROCMLDYTSO-UHFFFAOYSA-N
SMILES: O=c2c(OCCO)c(c1ccc(O)c(O)c1)oc3cc(O)ccc23

Received at FYIcenter.com on: 2023-08-29

Molecule ID: FYI-1004311 Edit

Molecule Structure InChIKey: LQTDROCMLDYTSO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2c(OCCO)c(c1ccc(O)c(O)c1)oc3cc(O)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004311
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004311-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
   -0.9898    1.1234    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -2.1346    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -2.8122    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    2.4389   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    1.4552   -2.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    2.1844    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -3.0216    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.1354    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.5775    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.1794    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    0.7499    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    0.6721    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.6297    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -0.8989    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    1.7666   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.8138   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.0379    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    1.4498   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.1196   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -2.6083   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    1.3209   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    1.5449    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    1.6865    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -3.6369   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -1.9284    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    2.8036   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.5430   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.9336    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756   -0.1371   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -3.0813   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -1.7942   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    1.8281    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -4.0471   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -4.4567    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    2.0406   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.1137   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    1.9076   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2932   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 22  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1643👍, 0💬