Molecule FYI-1012193

A

Molecule Summary:

ID: FYI-1012193
Names:
InChIKey: XITMOAPLXFZPNE-UHFFFAOYSA-N
SMILES: O=C(OC2Cc1c(O)cc(O)cc1OC2c5cc(O)c(O)c6c(=O)c(O)c(C4Oc3cc(O)cc(O)c3CC4O)ccc56)c7cc(O)c(O)c(O)c7

Received at FYIcenter.com on: 2024-08-16

Molecule ID: FYI-1012193 Edit

Molecule Structure InChIKey: XITMOAPLXFZPNE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(OC2Cc1c(O)cc(O)cc1OC2c5cc(O)c(O)c6c(=O)c(O)c(C4Oc3cc(O)cc(O)c3CC4O)ccc56)c7cc(O)c(O)c(O)c7

Download SDF Download SVG Structure in 2D SDF:

FYI-1012193
FYIcenter.com

 52 58  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    8.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    9.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    9.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    8.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    9.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522   10.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397   11.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273   10.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397   12.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    8.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    9.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    8.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    6.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019    4.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    4.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    6.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    2.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7144    6.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   10.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895   11.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019   10.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895   12.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019   13.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019   14.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895   15.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   14.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   13.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646   15.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895   16.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7144   15.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    7.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    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  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
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  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 31  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
 35 30  1  0  0  0  0
 36 35  1  0  0  0  0
 36 27  1  0  0  0  0
 37 33  1  0  0  0  0
 38 31  1  0  0  0  0
 39 28  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 40  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 47 42  1  0  0  0  0
 48 46  1  0  0  0  0
 49 45  1  0  0  0  0
 50 44  1  0  0  0  0
 51 14  1  0  0  0  0
 52  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012193-3D
FYIcenter.com

 80 86  0  0  1  0  0  0  0  0999 V2000
    3.7409    0.0651    3.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.5739    3.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.8954    1.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.9867    0.8158 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5317    2.2118    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.3570    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    3.5585    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    4.6611    1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571    3.7268    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886    2.6673   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142    2.8062   -1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    1.4623   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    1.2818   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420    0.0747   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -0.2759    0.6297 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8097   -1.5488    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -1.8581   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -3.0124   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -3.3287   -3.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -3.9833   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -5.1541   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -3.7441    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -4.9651    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -5.6573    1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -5.2957    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -6.5349    1.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -4.5117    2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -5.0148    4.0952 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7191   -4.4116    4.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -4.8734    5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -4.0966    5.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -4.5204    7.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -3.7781    7.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -5.7202    7.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -6.4799    7.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -7.6615    7.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -6.0647    6.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -6.8561    5.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -6.5636    4.3440 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8232   -7.2039    4.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -3.0294    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -2.4882    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -2.5008    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    1.0246    3.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    0.5799    5.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    1.0958    6.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.7398    7.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    2.0435    5.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    2.5735    6.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    2.4888    4.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    3.4740    3.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    1.9774    3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    1.2325   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    2.1979    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307    3.1066    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    4.4706    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835    4.6596    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9777    3.6769   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    0.6640   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533   -0.5998    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -1.1934   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.6567   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -5.1751   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -6.7468    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -4.6002    4.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -3.1688    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270   -2.9584    6.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -6.0406    8.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -7.8835    8.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -7.9344    5.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -6.6120    6.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -7.0542    3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -6.5439    4.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -2.7895    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.7086    2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.1537    5.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.3232    7.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    2.0697    7.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    3.7228    4.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    2.3542    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 53  1  0  0  0  0
  5  6  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 58  1  0  0  0  0
 12 13  1  0  0  0  0
 12 59  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  2  0  0  0  0
 17 18  2  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  2  0  0  0  0
 31 32  2  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 69  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 40  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 42  2  0  0  0  0
 41 74  1  0  0  0  0
 42 43  1  0  0  0  0
 42 75  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  2  0  0  0  0
 45 46  2  0  0  0  0
 45 76  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 77  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 78  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 79  1  0  0  0  0
 52 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-12, 993👍, 0💬