Molecule FYI-1004787

A

Molecule Summary:

ID: FYI-1004787
Names:
InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N
SMILES: CC(C)C[C@H](C(=O)O)c3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004787 Edit

Molecule Structure InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N

Molecule Structure SMILES String: CC(C)C[C@H](C(=O)O)c3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004787
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
   10.9119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5124    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  2  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22  8  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
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32  5  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004787-3D
FYIcenter.com

 56 58  0     1  0  0  0  0  0999 V2000
    6.3188    3.7699    0.3439 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429    1.8674    0.5877 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502    2.5837   -1.3993 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266    4.2860    0.2265 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    3.1490   -1.5285 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125    2.4770    0.4474 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -5.3752    2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -3.2445    2.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -3.6667    0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8268   -4.4070   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -4.2800   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.1594    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -4.9910   -2.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -4.8488   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.5194    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.4168    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.1370    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.0343    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -4.0281    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    0.6056    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.5267    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.7356    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    1.8430    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -0.1501   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    2.0587    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    0.1550   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    2.4827    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    0.4896   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    2.8011    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.8973   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    1.8059   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    2.2204   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    2.4898   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    3.0140   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -4.0512    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -4.0562   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -5.4766   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -3.2206   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -4.8620   -3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -4.5827   -3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -6.0647   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -4.2428   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -4.8612   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -5.8758   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -2.1202    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.9345    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.6712   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    2.3990    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -1.1640   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    2.5430    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -0.8606   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -5.6285    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    3.5057    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -0.0429   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    3.8278    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    0.4391   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 52  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 29  1  0  0  0  0
 25 50  1  0  0  0  0
 26 30  2  0  0  0  0
 26 51  1  0  0  0  0
 27 31  2  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 2053👍, 0💬