Molecule FYI-1004771

A

Molecule Summary:

ID: FYI-1004771
Names:
InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N
SMILES: O=C(O)[C@H](CC1CCC1)c3cc(Cl)c(OCC(F)(F)F)c(c2ccc(C(F)(F)F)cc2)c3

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004771 Edit

Molecule Structure InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N

Molecule Structure SMILES String: O=C(O)[C@H](CC1CCC1)c3cc(Cl)c(OCC(F)(F)F)c(c2ccc(C(F)(F)F)cc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004771
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   11.4141    8.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0517    9.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  6  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 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  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
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004771-3D
FYIcenter.com

 51 53  0     1  0  0  0  0  0999 V2000
   -1.4006   -3.8765   -1.1810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.2798    1.6390 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    1.8108    0.4540 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    3.5831   -0.4972 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -4.4974   -0.4357 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -3.9909    1.6131 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -2.6605   -0.0301 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    2.3850   -2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    1.9164   -2.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -2.2292   -0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    0.5003    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048   -0.2512    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    1.1136    3.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742   -0.1226    3.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    1.4700    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    0.7362   -0.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5064   -0.0592   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    1.7208   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.5934   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -1.4404   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.1351   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -2.1690   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -1.5164   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.5643   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.2811    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    0.5202   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    1.9541    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    1.1931   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -2.7381    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    1.9100    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.6295    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -3.4753    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3294    2.0544    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6374    0.0612    3.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    2.1548    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    2.1043    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    0.0341   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.6719   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -1.9493   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    3.0188   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    1.3226    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -0.0243   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    2.5054    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    1.1546   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -3.4203    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -1.9173    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 45  1  0  0  0  0
  9 18  2  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
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 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 1742👍, 0💬