Molecule FYI-1002268

A

Molecule Summary:

ID: FYI-1002268
Names:
InChIKey: LAYPJGWPUPHJFT-CYBMUJFWSA-N
SMILES: CCN(CC)CCC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)O)cc1

Received at FYIcenter.com on: 2023-02-17

Molecule ID: FYI-1002268 Edit

Molecule Structure InChIKey: LAYPJGWPUPHJFT-CYBMUJFWSA-N

Molecule Structure SMILES String: CCN(CC)CCC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002268
FYIcenter.com

 23 23  0  0  1  0  0  0  0  0999 V2000
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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  1  0  0  0  0
  6  3  1  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  1  0  0  0  0
  9 11  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002268-3D
FYIcenter.com

 49 49  0     1  0  0  0  0  0999 V2000
   -2.2426   -2.2749    0.5789 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -2.4697    1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.8845   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    4.4610    0.5304 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9842    4.0704   -1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    0.5872   -0.1840 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5999   -2.6990    0.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.8736   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -1.2149   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -2.7246   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -3.1074   -0.6481 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7428    1.1016   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    1.0090    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -4.6110   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    0.4456    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    2.5131    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.5361    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.0596   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    0.3594    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    1.3125   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.7315    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    2.2081   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    3.6560   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.0551   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -1.1426   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -1.4021    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.6906   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.8849    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -3.2430    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -3.0654   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -2.5880   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.8276   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.1929   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    0.7282    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.4772    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -3.0320    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -4.9529   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -4.8895   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -5.1633    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.7284    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -0.6454    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    0.7772   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    2.8467    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    3.0301    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    2.8463    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.7387   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.0083    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    1.6538   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    2.4044    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2023-03-17, 497👍, 0💬