Molecule FYI-1005232

A

Molecule Summary:

ID: FYI-1005232
Names:
InChIKey: BKEXMIGALLONSD-SFHVURJKSA-N
SMILES: CCc3cnn4c(NCc1cccc(O)c1)cc(N2CCCC[C@H]2CCO)nc34

Received at FYIcenter.com on: 2023-10-19

Molecule ID: FYI-1005232 Edit

Molecule Structure InChIKey: BKEXMIGALLONSD-SFHVURJKSA-N

Molecule Structure SMILES String: CCc3cnn4c(NCc1cccc(O)c1)cc(N2CCCC[C@H]2CCO)nc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005232
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   11.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    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    2.8000    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    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    0.0000    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  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 19  2  0  0  0  0
 20 13  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  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005232-3D
FYIcenter.com

 58 61  0  0  1  0  0  0  0  0999 V2000
    1.1299   -0.4374   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.0294    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    1.1261   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    1.0081   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    2.1733   -2.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    3.0864   -1.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    4.4773   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    5.0276   -3.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    5.5424   -3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    6.5750   -4.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    7.4800   -4.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    8.4748   -5.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    8.5931   -6.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    7.7090   -6.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    7.7951   -7.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    6.7107   -5.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    5.2156   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    4.5191    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    5.3158    1.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    6.4109    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    6.1120    3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    5.7041    4.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    4.5685    3.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    4.9058    2.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5034    6.0091    2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    6.3440    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    7.3942    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    3.2163    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    2.4867   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -1.2461    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -0.8065   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.3825   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.8185   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.3599    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.1062   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    4.2928   -4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    4.6959   -3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    6.0013   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    7.4118   -4.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    9.1571   -6.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    9.3772   -7.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    8.5436   -7.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113    6.0433   -5.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    6.2787   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735    7.3453    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    6.5725    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    6.9929    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    5.3016    3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    6.5684    4.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    5.3869    5.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    4.3277    4.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    3.6700    3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.0042    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    6.9336    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    5.6964    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    5.4776    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    6.6972   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    7.0555    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  6  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 1558👍, 0💬