Molecule FYI-1012669

A

Molecule Summary:

ID: FYI-1012669
Names:
InChIKey: SGMZCFNEEIFQLB-UHFFFAOYSA-N
SMILES: COCC(O)COCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)O

Received at FYIcenter.com on: 2024-10-07

Molecule ID: FYI-1012669 Edit

Molecule Structure InChIKey: SGMZCFNEEIFQLB-UHFFFAOYSA-N

Molecule Structure SMILES String: COCC(O)COCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012669
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   20.6115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   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
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 S   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
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   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
    3.6373    4.2000    0.0000 O   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    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  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
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012669-3D
FYIcenter.com

 54 54  0     1  0  0  0  0  0999 V2000
    3.2606    2.8234   -0.3360 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    2.5209    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    4.4216    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    0.4713    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    0.2291   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -2.4451    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -1.7811   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.8868   -1.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.5888    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.2102   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -1.2895   -0.7896 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8449    3.3672    0.9944 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1652    1.0692    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    3.1779   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    3.6406    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    2.7271    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    1.5309   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0243   -1.8368   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.0228   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.8666   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -2.1292    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.9351    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.5708    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -3.1826    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -1.8184    2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.2572   -3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -2.6242    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.5317   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    0.3533   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -1.8283   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    2.4540    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.9168    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    0.7967    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    4.1161   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    2.4151   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    3.8018    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    4.5500    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    3.6264   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    2.8717    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    1.7849   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.6279    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.4171   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    1.8678   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    4.2034    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.3368    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -3.3811   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -0.9107    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -2.8047    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -3.8097    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.3765    3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.8380   -4.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -0.9110   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    0.5725   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.8147    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 44  1  0  0  0  0
  4 17  1  0  0  0  0
  4 45  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 48  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1280👍, 0💬