Molecule FYI-1003536

A

Molecule Summary:

ID: FYI-1003536
Names:
InChIKey: ZTEDNQIRFSYGAS-ZJUVRATGSA-N
SMILES: CCC(/C=C\\2OC(=O)C3=C(c1cccc(O)c1)C4CCC23C5c7c(CCC45)c(=CCCC6CCCC6)oc7=O)Cc8ccccc8

Received at FYIcenter.com on: 2023-06-28

Molecule ID: FYI-1003536 Edit

Molecule Structure InChIKey: ZTEDNQIRFSYGAS-ZJUVRATGSA-N

Molecule Structure SMILES String: CCC(/C=C\2OC(=O)C3=C(c1cccc(O)c1)C4CCC23C5c7c(CCC45)c(=CCCC6CCCC6)oc7=O)Cc8ccccc8

Download SDF Download SVG Structure in 2D SDF:

FYI-1003536
FYIcenter.com

 46 53  0  0  0  0  0  0  0  0999 V2000
    7.1820    7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758    7.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758    9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588    9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   11.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   11.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   13.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   13.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758   13.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758   11.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097    9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    9.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    8.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    8.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    7.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    6.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    5.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    6.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    7.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    6.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    5.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6342    4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563    5.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423    6.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253    7.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    9.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    7.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3044    6.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4874    5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4874    4.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704    3.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7755    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    5.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    6.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    4.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    3.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    4.5901    0.0000 C   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  1  0  0  0  0
  5  4  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
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 31 26  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 35  1  0  0  0  0
 40 17  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  2  0  0  0  0
 46 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003536-3D
FYIcenter.com

 90 97  0  0  1  0  0  0  0  0999 V2000
    0.5148    1.5284   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    2.3251   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    1.9762    0.4442 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3160    1.9275    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    1.0916    2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    1.5146    3.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.5002    4.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.5003    5.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -0.6236    3.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.7242    3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.4803    4.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.2049    4.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.0783    4.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.9254    4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -2.1858    4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -3.2134    3.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -2.4641    3.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -2.8166    3.0475 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2188   -2.5147    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -1.0588    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -0.4110    2.2258 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8464   -1.4186    0.9523 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4482   -1.8453   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -2.9390   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -3.8111   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -4.0096    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -2.6862    1.6527 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7170   -2.9965   -2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -3.2928   -3.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -2.5124   -4.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -3.2056   -6.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -2.2250   -7.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -2.8520   -8.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -1.7092   -9.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -0.4572   -8.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.9882   -7.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -2.2123   -2.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.2483   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -0.2278   -2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    0.8452    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    1.0687   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    1.7479   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969    1.8430   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    1.2937   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    0.6208   -3.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.4934   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    0.6177   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    1.1853    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.0321   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    3.3543   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    2.3260   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    2.8640    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    2.7881    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    0.6495    4.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    1.0778    4.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8744   -0.7144    4.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -2.9760    4.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -3.4516    3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -3.8131    3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -2.6018    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -3.2430    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.5245    3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -1.0632    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -0.8780    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -3.3118   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -4.7686   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -4.5343    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -4.6615    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -2.4006    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -3.8038   -3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -1.6705   -4.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -2.0731   -4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -4.0738   -6.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -3.5773   -6.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.8861   -7.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -3.3284   -9.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -3.6195   -8.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.5760  -10.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -1.9300   -9.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.1020   -8.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.2128   -8.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.2385   -6.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.2581   -6.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    0.0349   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    0.4683    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    2.1445    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    2.3391   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722    1.3671   -3.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    0.1956   -4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.0789   -2.4652 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
  3 40  1  0  0  0  0
  3 52  1  0  0  0  0
  4  5  2  0  0  0  0
  4 53  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  2  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 21  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  2  3  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 35  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
 42 43  2  0  0  0  0
 42 86  1  0  0  0  0
 43 44  1  0  0  0  0
 43 87  1  0  0  0  0
 44 45  2  0  0  0  0
 44 88  1  0  0  0  0
 45 46  1  0  0  0  0
 45 89  1  0  0  0  0
 46 90  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-08, 2696👍, 0💬