Molecule FYI-1003851

A

Molecule Summary:

ID: FYI-1003851
Names:
InChIKey: QSPPGNXCKDRWNC-UHFFFAOYSA-N
SMILES: Cc1cc(CCC(=O)OCCOCCOCCO)cc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2023-08-01

Molecule ID: FYI-1003851 Edit

Molecule Structure InChIKey: QSPPGNXCKDRWNC-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(CCC(=O)OCCOCCOCCO)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003851
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
   16.9742    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0990    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6990    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    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
    4.8497    1.4000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14 13  1  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  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
 22 21  1  0  0  0  0
 23 22  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003851-3D
FYIcenter.com

 58 58  0     0  0  0  0  0  0999 V2000
    4.1152    1.5707    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.5921   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -3.5845    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.7415    0.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    1.4087   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.1991   -2.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    1.3440    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    0.7105    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    0.8774    3.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    2.8931    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.0465    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.0275   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.8499    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.6261   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    0.2514   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -1.4243   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -0.4866   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.8976   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.3900   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -3.0808   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -2.6940    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -2.1123    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -0.1432    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    1.3183    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    2.7597   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982    2.7912   -2.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.3242    4.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.1457    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.2125    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    3.3095    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    3.2133    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    3.3652    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -0.0224    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.4458    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    1.5334    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.1587    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -1.3425   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.9864   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -0.9567   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -3.4669   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -3.3436   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.1369   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -0.0388   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.4426   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    1.5862    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -3.7471    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -2.1374    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -2.6477    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -2.2059    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -0.6606    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -0.2286    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    1.7935    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.8314    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    3.2943   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    3.2359   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.2119   -3.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    3.8199   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    2.2307   -3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 58  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1896👍, 0💬