Molecule FYI-1001583

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A

Molecule Summary:

ID: FYI-1001583
SMILES: CCS(=O)CC(C(=O)[O-])[NH3+]

Received at FYIcenter.com on: 2022-09-20

Molecule ID: FYI-1001583 Edit

Molecule Structure SMILES String: CCS(=O)CC(C(=O)[O-])[NH3+]

Download SDF Download SVG Structure in 2D SDF:

FYI-1001583
FYIcenter.com

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.0604    0.2604   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    0.8083   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.2977    0.0685 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.3130    1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    0.5058   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -0.3184    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.3491    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -0.1630   -0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    1.4012    0.5598 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.6671   -0.2683 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3896   -2.1140   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -2.2107    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -1.6030   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.9250   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    0.1987    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.7327   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    1.8014   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    0.8700   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    1.5065    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    0.5751   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.3877    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001583-3D
FYIcenter.com

 21 20  0  0  1  0  0  0  0  0999 V2000
    1.1444   -0.2443    3.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.5785    3.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -1.2791    1.3651 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4570   -0.2167    0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -1.3347    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -2.1769    2.4556 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7900   -3.6359    2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961   -4.3134    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -3.9459    3.0547 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8038   -2.1759    2.2544 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0130    0.1829    4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.1390    3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.4839    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.3113    3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.3217    3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.2995    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -1.7075    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.7713    3.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -2.8333    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -2.6981    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -1.2759    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-07, 408👍, 0💬