Molecule FYI-1004190

A

Molecule Summary:

ID: FYI-1004190
Names:
InChIKey: RNJIVVGXJZSAIL-YSPBXLGGSA-N
SMILES: CC1C(=O)N2[C@@H]1O/C(=C/CO)[C@@H]2C(=O)O

Received at FYIcenter.com on: 2023-08-22

Molecule ID: FYI-1004190 Edit

Molecule Structure InChIKey: RNJIVVGXJZSAIL-YSPBXLGGSA-N

Molecule Structure SMILES String: CC1C(=O)N2[C@@H]1O/C(=C/CO)[C@@H]2C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004190
FYIcenter.com

 15 16  0  0  1  0  0  0  0  0999 V2000
    8.4178    1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    4.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    4.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.5964    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004190-3D
FYIcenter.com

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.0027   -0.0131   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.0957    0.0465 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1158   -1.4691   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -2.5316    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.0050   -1.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.4069   -1.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6786    1.0485   -0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    0.0076   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    0.0794   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -1.0057    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815   -2.1505    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -1.1829   -1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5512   -1.0108   -3.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308   -0.3704   -3.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -1.5843   -3.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.4460    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.5573   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    1.0277   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.2804    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    0.9538   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055    0.9936    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137   -0.6957    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097   -1.2792   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -1.9211    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -2.1620   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508   -2.0733   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  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 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1101👍, 0💬