Molecule FYI-1005049

A

Molecule Summary:

ID: FYI-1005049
Names:
InChIKey: PIMQWRZWLQKKBJ-UHFFFAOYSA-N
SMILES: CCc3cnn4c(NCc1cccn(=O)c1)cc(N2CCCCC2CCO)nc34

Received at FYIcenter.com on: 2023-10-11

Molecule ID: FYI-1005049 Edit

Molecule Structure InChIKey: PIMQWRZWLQKKBJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc3cnn4c(NCc1cccn(=O)c1)cc(N2CCCCC2CCO)nc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005049
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.0462    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7400    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.7307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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  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
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  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
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  2  0  0  0  0
 21  6  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
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005049-3D
FYIcenter.com

 57 60  0     1  0  0  0  0  0999 V2000
   -3.0154   -2.0375   -3.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -0.6451    1.7983 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.2072    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    1.0510    0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    1.7741    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    0.2788   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.9282    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -0.6950    0.7572 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0004   -1.1218   -0.0855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0651   -1.6479    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -3.0097    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -2.4896    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -2.9675    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -1.8462   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.1898    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.3370   -2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.5464    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    0.4578    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    2.0440    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    3.4143    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    4.1994    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    3.8997    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.0169   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    4.5168   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.8784   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -0.8231    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -0.8059   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584   -0.6768   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467   -0.6224   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -0.0735   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.9310    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   -1.7013    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -3.7819    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -3.2879    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -2.4172    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -3.2343    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -2.2919    2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -3.9617    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -1.7155   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -2.9293   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -1.5317   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.2664   -2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -1.5864    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.6903   -4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.1140   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    3.6628    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    5.1431    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    4.9259    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -1.6027    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -1.5901   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    3.5976   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    5.1026   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    5.0934   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -0.8717    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -0.8461   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173   -0.6180   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223   -0.5230   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7 22  2  0  0  0  0
  8 26  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2837👍, 0💬