Molecule FYI-1005829

A

Molecule Summary:

ID: FYI-1005829
Names:
InChIKey: OKQORIWKFYSVKC-UHFFFAOYSA-N
SMILES: CCNC(=O)C2(C)CCN(C(=O)c1cccnc1SC)C2

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005829 Edit

Molecule Structure InChIKey: OKQORIWKFYSVKC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCNC(=O)C2(C)CCN(C(=O)c1cccnc1SC)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005829
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.3272    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    6.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    8.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    5.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    6.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    4.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    3.8370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    5.1143    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005829-3D
FYIcenter.com

 42 43  0     1  0  0  0  0  0999 V2000
   -1.3669   -1.7684    1.3019 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -0.1510    1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.7308    2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.4755    0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.2663   -0.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.3274   -0.5394 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.0762   -0.6913 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4228    2.2589    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    0.9477   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    2.1137    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    1.3183   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -0.1658   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.3415    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.6683    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -2.5730   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.6977    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    1.4378   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -3.3086    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.8262   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -0.5470   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -3.3894    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    2.2973    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1895   -1.1924   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -2.4524   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -3.1327   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1795   -2.7608    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -3.4405   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -4.2985    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    1.4059   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -1.0721   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -3.4096    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -3.6437   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -4.1477    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
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  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
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 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 843👍, 0💬