Molecule FYI-1004652

A

Molecule Summary:

ID: FYI-1004652
Names:
InChIKey: ZONFYFXCCMWLJZ-OXANQVMDSA-N
SMILES: C/C=C(C)\\C(=O)OC[C@H]1CCO[C@@H]1c2cc(OC)c(OC)c(OC)c2.CCc1ccc(OC)c(OC)c1

Received at FYIcenter.com on: 2023-09-18

Molecule ID: FYI-1004652 Edit

Molecule Structure InChIKey: ZONFYFXCCMWLJZ-OXANQVMDSA-N

Molecule Structure SMILES String: C/C=C(C)\C(=O)OC[C@H]1CCO[C@@H]1c2cc(OC)c(OC)c(OC)c2.CCc1ccc(OC)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004652
FYIcenter.com

 37 38  0  0  1  0  0  0  0  0999 V2000
   12.7861   11.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5737   11.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   11.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   11.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613    9.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5737    9.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488    9.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488    7.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    7.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    6.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    5.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517    1.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5338    4.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8249    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1620    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    8.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   10.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   10.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   10.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    8.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    7.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    6.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    8.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  2  0  0  0  0
 25 14  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  2  0  0  0  0
 36 27  1  0  0  0  0
 26 37  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004652-3D
FYIcenter.com

 77 78  0  0  1  0  0  0  0  0999 V2000
    0.7868    7.9135   -4.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    6.4171   -4.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    5.6526   -3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    4.1577   -3.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    6.2847   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    7.4665   -2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    5.4276   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    6.0409   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    6.8650   -1.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3195    7.5880   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    7.8275   -1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439    6.7242   -2.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    6.0038   -2.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6198    5.7230   -4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    4.4017   -4.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    4.0839   -5.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.7815   -6.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    1.7468   -5.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    5.1256   -6.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    4.9661   -7.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    3.6697   -8.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    6.4650   -6.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    7.6085   -6.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    7.5393   -7.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    6.7468   -4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.0109    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    0.0183    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.4642    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.4634    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.0618    3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.2795    3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    1.7254    5.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    0.7810    6.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    2.2194    2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    3.5631    2.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    3.9796    3.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    1.8106    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    8.2460   -5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    8.2722   -4.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    8.3837   -3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    5.9295   -5.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    3.8030   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    3.7877   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    3.7013   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    5.2437   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    6.6595   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    7.6376   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    6.9610   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    8.5283   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4261    7.8983   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    8.7404   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    5.0666   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.6204   -3.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    0.7928   -5.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.8386   -4.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.7304   -5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    3.7929   -9.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.1186   -7.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    3.1177   -8.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    8.5623   -8.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    6.9977   -7.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    7.1175   -8.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996    7.7857   -4.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.2924   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    1.0049    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.6849    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.6863   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.9802   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.5147    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -0.8303    4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    1.3268    7.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    0.0365    6.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    0.3047    6.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    4.9966    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    3.3514    3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    4.0316    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    2.5511    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  2  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9  8  1  0  0  0  0
  9 47  1  6  0  0  0
 10 11  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  1  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  2  0  0  0  0
 15 53  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 37  2  0  0  0  0
 29 30  2  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1375👍, 0💬