Molecule FYI-1003135

A

Molecule Summary:

ID: FYI-1003135
Names:
InChIKey: YUHFMDHMKMJBNF-QMMMGPOBSA-M
SMILES: CCC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

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

Molecule ID: FYI-1003135 Edit

Molecule Structure InChIKey: YUHFMDHMKMJBNF-QMMMGPOBSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003135
FYIcenter.com

 16 15  0  0  1  0  0  0  0  0999 V2000
   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   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
    1.2125    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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003135-3D
FYIcenter.com

 32 31  0  0  1  0  0  0  0  0999 V2000
    1.3963    1.2235   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    0.6105   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -0.2991   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -0.8784   -1.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6497   -1.7960    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -3.0191   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.2240    1.2589 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.6448   -2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -2.1790   -3.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9489   -1.5472   -2.4861 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -2.9832   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -4.3046   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -5.4385   -1.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -6.1595   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174   -7.3325   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197   -5.9117   -2.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.8435    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.4459   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.8557   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    0.0417    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    1.4142   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.2805   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.1079   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.0367   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -2.8148   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.0213   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -4.4786   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -4.3144   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -5.6339   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703   -7.3929    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048   -7.2334   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   -8.2538   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1847👍, 0💬