Molecule FYI-1003975

A

Molecule Summary:

ID: FYI-1003975
Names:
InChIKey: SSOSAMOYJIAXTH-UHFFFAOYSA-N
SMILES: C=Cc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

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

Molecule ID: FYI-1003975 Edit

Molecule Structure InChIKey: SSOSAMOYJIAXTH-UHFFFAOYSA-N

Molecule Structure SMILES String: C=Cc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003975
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 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
    8.8967   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 C   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  2  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-1003975-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.9393    0.0771   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.6057    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    1.8046    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    2.6099    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    3.7403    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    4.0943    2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    5.3052    2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    4.8502    4.1204 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    6.3772    4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    7.5597    4.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    8.4958    4.9611 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310    7.8299    5.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022    8.3566    6.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    9.7334    6.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903   10.3009    6.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073    9.5382    7.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   10.1612    8.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9513    9.4223    8.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    8.0701    8.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909    7.4297    8.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579    8.1580    7.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139    7.5725    7.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    6.4730    5.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    3.2768    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    2.1455    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.8078   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    0.5066   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.1385    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    2.3673    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    4.3421    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    6.0712    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    5.7419    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   10.3886    5.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   11.3714    6.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012    9.9723    9.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253    7.5308    9.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    6.3634    8.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    6.5019    7.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    3.5090    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    1.5259   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  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
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2742👍, 0💬