Molecule FYI-1004774

A

Molecule Summary:

ID: FYI-1004774
Names:
InChIKey: GKSKMWRLMRDTEA-LHHJGKSTSA-N
SMILES: CC(C)(C)CCc4cc(/C(N)=N/OC(=O)N/C(=C/CN)CC3=Cn2c(nc1ncnc(N)c12)OC3)no4

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004774 Edit

Molecule Structure InChIKey: GKSKMWRLMRDTEA-LHHJGKSTSA-N

Molecule Structure SMILES String: CC(C)(C)CCc4cc(/C(N)=N/OC(=O)N/C(=C/CN)CC3=Cn2c(nc1ncnc(N)c12)OC3)no4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004774
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.1756    6.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3880    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0254    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3165    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4554    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4935    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    3.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2378    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2378    6.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0254    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0254    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2378    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632    8.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    8.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   10.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    8.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    7.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    6.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    5.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    3.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    6.7350    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  6  1  0  0  0  0
 20  4  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  2  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 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 30  2  0  0  0  0
 37 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004774-3D
FYIcenter.com

 67 70  0  0  0  0  0  0  0  0999 V2000
   11.8985    6.2743   -2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8642    5.1626   -2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0310    5.5093   -3.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274    3.8526   -2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9517    4.9587   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    6.1845   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    5.9450    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.6285    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    5.6489    2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    5.4025    3.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    5.5582    4.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    5.0656    4.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222    4.8859    5.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    3.9008    5.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872    2.8114    5.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    4.2869    7.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5237    3.4928    7.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4574    2.7454    7.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5795    1.8285    7.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712    1.5427    9.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434    3.6746    9.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9252    3.5022    9.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272    2.9632    9.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190    2.9439   10.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    3.4200   11.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    3.3946   11.8360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    2.8306   10.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    2.5906   10.9572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    1.9775    9.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    1.6113    8.7733 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.8829    8.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    1.5045    7.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    2.5054    9.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.8176   12.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    4.0674   11.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    5.9273    1.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575    6.1166    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5802    6.3738   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059    6.0565   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249    7.2499   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    5.6263   -4.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    6.4479   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    4.7190   -4.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2950    3.9615   -3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    3.0286   -3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2421    3.5598   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5781    4.6576   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    4.1144   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    6.4797   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7719    7.0369   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016    5.4366    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    5.5303    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    5.0097    4.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017    5.1324    7.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670    2.8232    6.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5188    2.2324    7.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194    0.8764    7.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.2886    9.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    0.7143    9.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6505    4.7084    9.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0124    3.0331    9.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    2.5540    8.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.7400    9.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    0.8159    6.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    1.3199    7.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6193    3.6626   11.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    5.1555   11.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  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 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  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 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 34 35  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 1645👍, 0💬