Molecule FYI-1004424

A

Molecule Summary:

ID: FYI-1004424
Names:
InChIKey: XPUIECRALWERTL-UHFFFAOYSA-N
SMILES: OCCOCCn4ccc3ncnc(Nc2cnc(Oc1cccc(C(F)(F)F)c1)c(Cl)c2)c34

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004424 Edit

Molecule Structure InChIKey: XPUIECRALWERTL-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCOCCn4ccc3ncnc(Nc2cnc(Oc1cccc(C(F)(F)F)c1)c(Cl)c2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004424
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183    3.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    4.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    7.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    8.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    9.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   10.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   12.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   13.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   13.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   10.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   11.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   10.0798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   11.1581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   12.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    8.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    9.3683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    6.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    2.2527    0.0000 C   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  1  0  0  0  0
  7  6  1  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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 19  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 33 16  1  0  0  0  0
 34 14  2  0  0  0  0
 34  7  1  0  0  0  0
 34 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004424-3D
FYIcenter.com

 53 56  0     0  0  0  0  0  0999 V2000
   -1.2633    4.1936    0.8406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -2.0591   -1.2556 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176   -0.0722   -2.1001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234   -1.5295   -2.3523 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.6400   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    1.9001    0.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    0.8729   -3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -0.5003    1.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    0.3041    0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -3.5520   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9648   -0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.2187    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -1.2625    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    0.8971    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -2.5424    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -1.2631    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -0.9755    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    1.8238    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -2.5366    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    0.7525    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -3.1762   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.4881   -1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    2.1075    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.1435    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.2296   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    2.5192    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.5442    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.8832    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764   -0.5818   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.4453   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    0.2939    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141   -1.1711    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088   -0.7333    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -1.0500   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.1098    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    1.0491    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -0.8423    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    2.8634    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475    1.6103    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -3.3653    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    1.0645    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -3.9487   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    2.2654   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    3.5365   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8406    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -1.2170    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    2.8783   -3.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    2.3911   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.9074   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    0.6309    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -1.9723    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -1.1918    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.7385   -4.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 53  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  2  0  0  0  0
 11 21  1  0  0  0  0
 12 24  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 29 34  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  2  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2122👍, 0💬