Molecule FYI-1000315

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Molecule Summary:

ID: FYI-1000315
SMILES: CCCOc1ccc(CNC(=O)CSc2nc(C)n[nH]2)cn1

Received at FYIcenter.com on: 2021-04-05

Molecule ID: FYI-1000315 Edit

Molecule Structure SMILES String: CCCOc1ccc(CNC(=O)CSc2nc(C)n[nH]2)cn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000315
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   15.7325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7325    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    6.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    4.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    3.5000    0.0000 N   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  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  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  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 22 21  2  0  0  0  0
 22  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000315-3D
FYIcenter.com

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.6272    2.3439    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    1.3964    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    1.9339    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    1.0730   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    1.5019   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    1.0348   -3.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853    1.4376   -4.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.2670   -4.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    2.7189   -5.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    4.0066   -6.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    5.0988   -6.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937    5.0814   -6.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    6.3358   -7.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    6.8966   -8.5206 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037    5.4981   -9.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    4.5944   -9.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779    3.7012  -10.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348    2.4656  -10.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9349    4.0134  -11.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    5.1667  -10.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075    2.6755   -3.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    2.3149   -2.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    1.9438    3.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    3.3218    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    2.4940    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.2457    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    0.4089    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    1.9743    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    2.9400   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.3784   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    1.0925   -5.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717    2.0088   -6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625    2.7395   -5.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    4.0310   -6.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    7.1274   -6.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    6.1529   -7.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    2.4162  -10.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    1.5867  -10.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    2.4211  -11.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128    5.6476  -10.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    3.3231   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
$$$$

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2022-07-26, 2815👍, 0💬