Molecule FYI-1003483

A

Molecule Summary:

ID: FYI-1003483
Names:
InChIKey: XPEHHDRJDJWETC-WTNAPCKOSA-N
SMILES: O=C(Nc3cnn(c2cnc1ccccc1n2)c3)N[C@H]6[C@@H]5CCc4ccccc4[C@@H]56

Received at FYIcenter.com on: 2023-06-21

Molecule ID: FYI-1003483 Edit

Molecule Structure InChIKey: XPEHHDRJDJWETC-WTNAPCKOSA-N

Molecule Structure SMILES String: O=C(Nc3cnn(c2cnc1ccccc1n2)c3)N[C@H]6[C@@H]5CCc4ccccc4[C@@H]56

Download SDF Download SVG Structure in 2D SDF:

FYI-1003483
FYIcenter.com

 30 35  0  0  1  0  0  0  0  0999 V2000
    5.9249    3.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    5.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    3.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    4.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9578    4.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7807    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1730    3.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7424    4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    4.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7042    6.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8813    7.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    5.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5272    5.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286    5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    5.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  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  2  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 18  4  2  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  6  0  0  0
 21 20  1  1  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  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 30 21  1  0  0  0  0
 30 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003483-3D
FYIcenter.com

 50 55  0  0  1  0  0  0  0  0999 V2000
    2.9572   -0.3958    1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.6173    2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.1297    3.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.5481    4.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.7128    4.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.9077    5.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.2633    6.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.5066    7.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.4970    7.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.3325    8.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    0.8737    9.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    1.1169   10.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.3592   11.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    3.3708   10.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    3.1337    9.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.9035    9.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    1.7232    8.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    1.1349    5.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.3661    1.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    0.9186    0.1298 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6853    1.4564   -0.9899 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1993    0.5977   -2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.4594   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.0682   -2.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -0.5858   -3.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -0.1519   -3.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655    0.9350   -2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    1.5759   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    1.1496   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    1.7994   -0.9410 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8209    2.0317    3.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -1.5028    3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.4714    7.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    0.3232   10.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    2.5299   12.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    4.3457   11.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    3.9264    9.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1000    6.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    2.1217    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -0.1420    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    2.2387   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    1.2569   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.1045   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.8762   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.2863   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756   -1.4464   -4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -0.6676   -4.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943    1.2754   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594    2.4103   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    2.8264   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 19  1  0  0  0  0
 20 40  1  6  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 41  1  1  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 30 50  1  1  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-08, 2510👍, 0💬