Molecule FYI-1002415

A

Molecule Summary:

ID: FYI-1002415
Names:
InChIKey: UTBCIKFSECWBOH-UHFFFAOYSA-N
SMILES: COc4ccc(CSc3nnc(c2ccc1ncsc1c2)o3)cc4C(F)(F)F

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002415 Edit

Molecule Structure InChIKey: UTBCIKFSECWBOH-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(CSc3nnc(c2ccc1ncsc1c2)o3)cc4C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002415
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   11.3217   11.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   10.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    8.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0217    8.8021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.8897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217    6.3773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.2897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    0.9367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.4947    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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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
 19 15  1  0  0  0  0
 20 18  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002415-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -0.7142   -2.2790    0.1333 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    3.1659    0.3382 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.7125   -2.7660 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -0.1001   -1.7839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    2.0002   -1.5363 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -1.2030    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    0.7141    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296    2.0183   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -3.0336   -0.2964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.4209   -0.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -0.1803    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.4260   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    0.1249   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.5050    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    0.4221    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -0.1842    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.7930   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    0.1172    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4561    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    1.0203   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    0.5648    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    0.7508   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.2502   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -1.7319   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -0.3572   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.3205   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    3.1788    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.6868    2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    0.1249   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.0545   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -0.1706    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.4212    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    0.0944    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.9482    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -2.3063   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172   -0.7249   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    4.0977    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0403    0.9426    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961    1.4463    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114   -0.3162    2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 26  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
$$$$

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2023-04-05, 2048👍, 0💬