Molecule FYI-1003999

A

Molecule Summary:

ID: FYI-1003999
Names:
InChIKey: YUWGOTXZSHCUAA-UHFFFAOYSA-N
SMILES: c4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

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

Molecule ID: FYI-1003999 Edit

Molecule Structure InChIKey: YUWGOTXZSHCUAA-UHFFFAOYSA-N

Molecule Structure SMILES String: c4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003999
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    7.6844    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    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    8.5013    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
    3.0382    1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    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
   10.1092   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844   10.0319    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  1  0  0  0  0
  5  4  2  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
  8  4  1  0  0  0  0
  9  7  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
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  9  1  0  0  0  0
 19  1  2  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  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003999-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2445   -0.1182   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.0496   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.2282   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    0.2521   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    0.4437   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -1.1406   -0.3603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -0.7137   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -1.6409   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283   -1.0310   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4931    0.2414   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746    1.2528   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7024    0.7977   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6778    1.6898   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4722    3.0529   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4409    3.8670   -2.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    5.1898   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0305    5.6828   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0451    4.8755   -1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566    3.5459   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2760    2.6368   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    0.5343   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    0.0589    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -0.1179    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -0.2546   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.0379   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.3426   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    1.0446   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    1.0038    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9082   -0.2704   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6115    1.3092   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9791    5.8433   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8582    6.7487   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    3.0372   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.0401    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.2652    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2326👍, 0💬