Molecule FYI-1002976

A

Molecule Summary:

ID: FYI-1002976
Names:
InChIKey: NJHZDGZXRFICII-RXVVDRJESA-N
SMILES: c1ccc2c(c1)CCC[C@]23C[C@H]3c6nc(c5ccn4cncc4c5)no6

Received at FYIcenter.com on: 2023-05-03

Molecule ID: FYI-1002976 Edit

Molecule Structure InChIKey: NJHZDGZXRFICII-RXVVDRJESA-N

Molecule Structure SMILES String: c1ccc2c(c1)CCC[C@]23C[C@H]3c6nc(c5ccn4cncc4c5)no6

Download SDF Download SVG Structure in 2D SDF:

FYI-1002976
FYIcenter.com

 26 31  0  0  1  0  0  0  0  0999 V2000
   10.6886    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9011    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9011    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1135    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1135    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9011    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9886    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    3.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    1.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9299    2.1077    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  6  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  2  0  0  0  0
 25 15  2  0  0  0  0
 26 25  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002976-3D
FYIcenter.com

 44 49  0     1  0  0  0  0  0999 V2000
   -0.2833   -2.7945    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.6082   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -2.4579    0.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    1.3124   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2402    0.9688    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.6086    0.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8762   -1.5825   -0.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8104   -2.1018    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.2192    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    0.0718   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.8124    2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -1.6490   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    1.1906    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.7801    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.3798   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    1.8230   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    0.2460   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    1.3501   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -1.1533   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.2809   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.8316    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.1455   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -0.0258    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    1.9018   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -0.2061    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    1.8579   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3820   -2.4989    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -2.6496    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -0.3895    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    1.0211    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.0087    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    1.3405    3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.0903    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    2.6790    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -1.2460   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    2.6919    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1209    1.8412   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -1.8802    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.5824   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    2.9570   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746   -1.1173    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4982    2.9017   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1285👍, 0💬