Molecule FYI-1002126

A

Molecule Summary:

ID: FYI-1002126
Names:
InChIKey: OEYODNDISWRIOD-UHFFFAOYSA-N
SMILES: COc4ccc(COc3ccc(N2CCN(C(=O)CNC(=O)c1ccnc(F)c1)CC2)nc3)nc4

Received at FYIcenter.com on: 2023-02-02

Molecule ID: FYI-1002126 Edit

Molecule Structure InChIKey: OEYODNDISWRIOD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(COc3ccc(N2CCN(C(=O)CNC(=O)c1ccnc(F)c1)CC2)nc3)nc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002126
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
   23.0362    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    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    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  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
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 29  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002126-3D
FYIcenter.com

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.4752   -0.5530   -2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.4533   -1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    0.7945   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.9491   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.1569   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    3.1900   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    4.4652   -2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    5.6134   -2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    6.7637   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    7.7149   -3.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    8.8963   -3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    9.1298   -3.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   10.2679   -4.4428 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   10.9887   -5.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   11.2303   -6.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256   11.8840   -6.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   13.0136   -6.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4764   13.5554   -6.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   13.6684   -8.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   14.6597   -7.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   14.5464   -7.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   13.6012   -8.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   15.6110   -7.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   16.9323   -7.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   17.8540   -6.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   17.5457   -6.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   16.2638   -6.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   15.9416   -6.2698 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   15.2687   -7.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025   11.1689   -5.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   10.8404   -4.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    8.2233   -3.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697    7.0727   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    2.0747   -1.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.9130   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.5936   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.2869   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.0652   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.9503   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    4.0569   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    4.4530   -3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    4.4823   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    7.5460   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    9.6389   -3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   11.9460   -5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   10.4438   -5.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   11.8039   -7.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   10.2758   -7.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   12.9218   -8.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   14.2013   -8.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   15.3817   -7.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   17.2577   -7.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   18.9049   -6.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   14.2580   -7.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907   11.7384   -5.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503   10.2376   -5.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   11.7692   -3.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491   10.1976   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3648    6.3973   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    0.0437   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  2  0  0  0  0
  4  5  2  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  2  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  2  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 1161👍, 0💬