Molecule FYI-1005309

A

Molecule Summary:

ID: FYI-1005309
Names:
InChIKey: GBGISNKBQSJTIM-SOFGYWHQSA-N
SMILES: COc1cc(NC(=S)NC(=O)CCCC/C=C/C(C)C)ccc1O

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005309 Edit

Molecule Structure InChIKey: GBGISNKBQSJTIM-SOFGYWHQSA-N

Molecule Structure SMILES String: COc1cc(NC(=S)NC(=O)CCCC/C=C/C(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005309
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   19.3989    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   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  2  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  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  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  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005309-3D
FYIcenter.com

 50 50  0  0  0  0  0  0  0  0999 V2000
   -2.9643   -0.4848    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -0.5611    1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.3530    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    1.6090    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    2.5167    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    3.8064    0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    4.2470   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    3.3570   -2.0186 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    5.5963   -0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    6.5320    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    6.3527    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    7.8577    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    7.7095    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    9.0658    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    8.8806    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   10.1981    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   10.5406   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284   11.8691   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877   12.6067   -2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2376   11.6684   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.1824    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.9289    2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.0231    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -1.2027    2.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -1.3340    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0724    1.9182    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    4.5238    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3280    8.5058    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5525    7.1011   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    9.6110   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    9.6735    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042    8.3599    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    8.2435   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   10.8932    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368    9.8407   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   12.4925   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6399   11.0797   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7548   12.6339   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863   11.1481    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    2.8807    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    0.6787    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.2716    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  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
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
$$$$

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2023-11-02, 2576👍, 0💬