Molecule FYI-1003136

A

Molecule Summary:

ID: FYI-1003136
Names:
InChIKey: OVRYLFXKOHUHJC-VIFPVBQESA-M
SMILES: CCCC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

Received at FYIcenter.com on: 2023-05-13

Molecule ID: FYI-1003136 Edit

Molecule Structure InChIKey: OVRYLFXKOHUHJC-VIFPVBQESA-M

Molecule Structure SMILES String: CCCC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003136
FYIcenter.com

 17 16  0  0  1  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  5  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  2  0  0  0  0
  8 12  1  1  0  0  0
 13  7  2  0  0  0  0
 14  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003136-3D
FYIcenter.com

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.9414    0.1563   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    0.1060   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.3167    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.2439    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5619    2.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6374   -0.4743    3.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -1.4688    4.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -0.1921    4.5546 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5565    0.6558    2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    0.1148    2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    1.8346    3.9776 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.7721    5.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -0.4077    5.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -1.2140    6.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608   -0.9859    7.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225   -1.9769    8.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   -0.0752    7.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -0.0139   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.1322    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -0.6127    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.8769   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -0.8642   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.4486    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    1.2919    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    0.9654    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.7481    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.5406    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    0.4309    5.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285    1.4074    6.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -0.0535    4.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408   -1.0872    4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -1.9196    6.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -2.7008    8.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671   -1.4396    9.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698   -2.5218    8.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2526👍, 0💬