Molecule FYI-1011431

A

Molecule Summary:

ID: FYI-1011431
Names:
InChIKey: VWDWSWZLZXWWTH-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(C(=O)OCC)cc1.COC(=O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2

Received at FYIcenter.com on: 2024-08-08

Molecule ID: FYI-1011431 Edit

Molecule Structure InChIKey: VWDWSWZLZXWWTH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c1ccc(C(=O)OCC)cc1.COC(=O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1011431
FYIcenter.com

 46 47  0  0  0  0  0  0  0  0999 V2000
    9.4359    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612    3.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863    5.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6484    3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4075    7.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2327    8.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2327    9.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0579    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8831    8.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7084    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7084    6.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5335    5.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5335    4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3588    6.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1839    5.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0092    6.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8345    5.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6595    6.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6595    7.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4847    5.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3100    6.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1351    5.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1351    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7856    4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6108    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3100    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4847    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8831    5.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0579    6.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2343    5.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1960    3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2343    2.0973    0.0000 O   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 13  5  1  0  0  0  0
  1 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 40  2  0  0  0  0
 41 32  1  0  0  0  0
 42 23  1  0  0  0  0
 43 42  2  0  0  0  0
 43 20  1  0  0  0  0
 44 17  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011431-3D
FYIcenter.com

 80 81  0  0  0  0  0  0  0  0999 V2000
    3.0453   -1.8027   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -1.1509   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    0.2521    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    0.8685    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    0.4486    2.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    2.0116    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    2.3787    3.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    3.3408    4.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    3.9828    3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    4.9347    4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    5.1842    6.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170    5.4408    4.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    6.3773    5.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    7.7358    5.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    3.6906    2.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    2.7032    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -6.0366   -9.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -5.1554   -8.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -5.7137   -7.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052   -6.8841   -7.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8528   -4.6845   -7.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973   -5.1077   -6.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288   -4.1758   -5.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304   -2.8116   -5.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501   -1.8645   -4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8134   -2.1794   -3.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855   -0.6324   -4.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347    0.3728   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.1622   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611    0.2574   -1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317   -0.7956   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -1.9060   -0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.4122   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -1.4530    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.3337    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.0251   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.3599   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    1.4667   -0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.7406    0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -0.5128    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.2413   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.3669   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    0.9995   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.8106   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971   -2.3849   -6.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -3.3176   -7.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -2.6750   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -1.0956   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -2.1989   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.9188   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806   -2.1267   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.8659    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    3.5521    5.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396    6.4308    4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.0255    6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757    8.0497    4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    8.4819    5.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    7.7020    5.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    4.2223    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    2.4824    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -5.9416   -8.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -7.0863   -9.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -5.7096  -10.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399   -6.1643   -5.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1513   -4.5187   -4.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055    1.3332   -4.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029    0.4075   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625    0.9759   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962   -0.7745   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -2.2292    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -1.9095    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.3023    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -1.4363    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6242   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -0.0643    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.4726   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    1.7008   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    1.2675   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561   -1.3310   -6.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -2.9630   -7.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 16  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  2  0  0  0  0
 22 23  2  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  2  0  0  0  0
 34 35  2  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  2  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 42  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 44  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 45 46  1  0  0  0  0
 45 79  1  0  0  0  0
 46 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 543👍, 0💬