Molecule FYI-1004357

A

Molecule Summary:

ID: FYI-1004357
Names:
InChIKey: QYFZBFUAXYOHJG-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc4cccc(CSc3nnc(c2ccc1ncccc1c2)o3)c4

Received at FYIcenter.com on: 2023-09-01

Molecule ID: FYI-1004357 Edit

Molecule Structure InChIKey: QYFZBFUAXYOHJG-UHFFFAOYSA-N

Molecule Structure SMILES String: FC(F)(F)Oc4cccc(CSc3nnc(c2ccc1ncccc1c2)o3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004357
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.8968   12.1319    0.0000 O   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
    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 C   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
   10.1092   12.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   14.2319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   12.1319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   13.5319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  1  0  0  0  0
  8  7  2  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
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  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 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  1  0  0  0  0
 22  4  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004357-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.8940    3.2823   -2.7832 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5926    2.3043   -2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    1.1365   -2.8110 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    2.6069   -2.2939 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2991    2.1545   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1557    2.6747   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    3.0156   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    3.5995   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    3.7997    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    3.4024    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354    3.5464    3.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    2.0495    4.1500 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8089    2.4875    5.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310    3.6974    6.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    3.6675    7.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4942    2.4364    7.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2295    1.9200    8.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994    2.8439    9.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    2.4238   10.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    1.0839   11.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6144    0.7526   12.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191   -0.5572   12.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2600   -1.5713   11.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4559   -1.2210   10.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254    0.1353   10.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    0.5543    9.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    1.6154    6.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1857    2.8417    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922    2.8422   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348    3.8942   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    4.2537    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    4.4205    3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    3.7334    3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6528    3.9121    9.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0484    3.1665   11.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654   -0.7695   13.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4467   -2.6090   11.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108   -2.0101   10.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975   -0.1900    8.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745    2.5321    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 2252👍, 0💬