Molecule FYI-1004457

A

Molecule Summary:

ID: FYI-1004457
Names:
InChIKey: HAHOKCSDJHICOE-UHFFFAOYSA-N
SMILES: O=C(O)c3ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2)cc3

Received at FYIcenter.com on: 2023-09-06

Molecule ID: FYI-1004457 Edit

Molecule Structure InChIKey: HAHOKCSDJHICOE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c3ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004457
FYIcenter.com

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364    5.4660    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 17 37  1  0  0  0  0
 17 33  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004457-3D
FYIcenter.com

 69 71  0  0  0  0  0  0  0  0999 V2000
    3.6919    1.9518   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    1.3856    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.4359   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    1.7403    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    3.0803    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    3.5069    3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    2.5935    4.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    3.0872    5.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    4.2346    5.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    2.0825    6.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    2.4583    7.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    2.4964    8.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    2.9437    9.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    2.0081   10.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    0.7984   10.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    2.6483   11.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    3.9292   11.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.4718   12.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    3.7430   14.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    4.3135   15.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543    3.9209   16.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    5.3302   15.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9249    6.2154   16.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3333    6.0338   16.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5057    5.5554   19.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    3.2928   19.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8287    2.9766   20.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    1.6913   20.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710    0.7114   20.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7734   -0.6975   20.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001   -1.6447   19.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923   -0.7691   21.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710   -2.0605   22.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5755   -3.1060   22.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -2.7036   23.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    1.0294   18.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676    2.3148   18.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    2.4636   14.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    1.9144   12.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    1.2484    3.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    0.8172    2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.1429    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    3.7884    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    4.5532    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    1.7018    8.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    3.4096    8.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3825    4.5121   10.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2415   -4.0530   22.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0784   -1.9040   22.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6759   -0.2466    2.4412 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  4  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4 43  2  0  0  0  0
  5  6  2  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
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 12 50  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 38  2  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 36 61  1  0  0  0  0
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 41 67  1  0  0  0  0
 42 43  1  0  0  0  0
 42 68  1  0  0  0  0
 43 69  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2271👍, 0💬