Molecule FYI-1003912

A

Molecule Summary:

ID: FYI-1003912
Names:
InChIKey: PVZSNUMKOHIYAY-UHFFFAOYSA-N
SMILES: C#CC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003912 Edit

Molecule Structure InChIKey: PVZSNUMKOHIYAY-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003912
FYIcenter.com

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2124   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   16.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   18.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  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
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003912-3D
FYIcenter.com

 86 90  0  0  1  0  0  0  0  0999 V2000
    1.7972    2.6648   -6.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    1.7031   -5.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.5820   -4.3295 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1877    0.8635   -3.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.9864   -3.1791 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3319    1.1554   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.4263   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    3.7049   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    3.6050   -1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559    4.7513   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413    4.9863   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    6.0975   -2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845    7.0698   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493    8.2349   -1.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051    8.4021   -1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    7.3219   -1.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    7.4306   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785    6.3316   -1.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0261    5.3409   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2910    4.6338    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8675    3.6368   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8863    2.7214   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6754    3.3015   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469    4.2573   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0196    8.6473   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5041    8.8211   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2539    9.2313   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413    9.7598   -2.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.6049   -2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0184   10.8092   -2.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328   11.9509   -2.8395 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250   10.8193   -2.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208    6.8640   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    5.7114   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    5.4452    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    6.5776    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    2.4341   -2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.1650   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -0.2283   -3.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.5769   -5.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -0.6898   -4.9363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -1.0551   -6.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    3.4526   -6.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.4678   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    0.0474   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    1.7845   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.3012   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    2.3680   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    2.4987   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    4.5173   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    3.9250   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    4.3147   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    6.2090   -3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    8.9779   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6823    5.9389   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5967    5.8795    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0107    4.0647    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0610    5.3509    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6279    3.0291   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3693    4.1361   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    2.4690   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    3.7909   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7695    3.6794   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213    4.6759   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6527    9.5790   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9280    7.8930   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8964   10.1938   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233    9.3275   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1386    8.4906   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   11.9688   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683   12.7803   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    7.6081    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    6.2806    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    7.3994    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    6.9088    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    2.3790   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429    2.4636   -3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    1.0929   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    0.2864   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.0898   -3.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -0.0915   -4.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -1.5369   -5.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    0.1573   -5.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -2.0241   -6.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -0.3330   -6.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.1619   -6.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  2  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  2  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 33 34  1  0  0  0  0
 33 72  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 40  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 41  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 42  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2942👍, 0💬