Molecule FYI-1011450

A

Molecule Summary:

ID: FYI-1011450
Names:
InChIKey: WCEDGRTWDSHZHF-UHFFFAOYSA-N
SMILES: Cc3ccc(C(=O)Nc2sc(Nc1ccccc1)nc2C(N)=O)cc3

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011450 Edit

Molecule Structure InChIKey: WCEDGRTWDSHZHF-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(C(=O)Nc2sc(Nc1ccccc1)nc2C(N)=O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1011450
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.1762    9.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636    8.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    9.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    8.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    5.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    7.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    6.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    5.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    9.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8781    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  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
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 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011450-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
   -0.6304   -1.3458    0.0899 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.1612    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    2.9626   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    0.1342    0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -1.2059    0.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.8092   -0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    3.5205   -0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.1567    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -0.6824    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.1848   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.5017    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -0.9765    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   -0.1180   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -1.6146   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    0.5321    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.8417    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -1.3324   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    0.8143    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809    0.1833   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631   -1.8327    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    0.5016   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    2.5767   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0126   -1.4804    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4410   -2.5647   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    1.2728    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8397   -2.0654   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.7612    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471    0.6798   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    0.8346    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747   -0.7323    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -2.8832    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    1.3096   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762   -2.2519    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2031    4.5129   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    3.2487   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 22  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 23 25  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 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 687👍, 0💬