Molecule FYI-1004008

A

Molecule Summary:

ID: FYI-1004008
Names:
InChIKey: SNKXBUMOIUFOTE-UHFFFAOYSA-N
SMILES: COc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004008 Edit

Molecule Structure InChIKey: SNKXBUMOIUFOTE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004008
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.5341   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   10.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    8.6319    0.0000 C   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  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
 13  9  1  0  0  0  0
 14 12  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 14  1  0  0  0  0
 24  6  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004008-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
   -1.0338   -1.9003   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -1.8351   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -2.8002   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -3.8462   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -4.7840   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -4.6985   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -5.7414   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -5.2509   -3.6444 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -6.6669   -3.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -6.6087   -4.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -7.9014   -4.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714   -8.6712   -4.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707  -10.0874   -4.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513  -10.6742   -5.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376  -11.9978   -6.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759  -12.7769   -5.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008  -14.0427   -5.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573  -14.7617   -5.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163  -14.2356   -4.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732  -12.9615   -3.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057  -12.2188   -4.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139  -10.8839   -4.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -7.9605   -3.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -3.6295   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -2.6946   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.0590    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.8224    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -1.7962   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -3.9667   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -5.5899   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -6.6914   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -5.9151   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105  -10.0936   -6.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -12.4267   -6.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155  -15.7780   -5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729  -14.8300   -3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016  -10.4717   -3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -3.5144   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -1.8747    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1690👍, 0💬