Molecule FYI-1007063

A

Molecule Summary:

ID: FYI-1007063
Names:
InChIKey: DRTMVOYGOLAPST-YFTXEMMHSA-O
SMILES: O=C(O)[C@@H]2C/C(=C/C=[N+]\\1CCCC1=C\\CO)C=CN2

Received at FYIcenter.com on: 2024-01-28

Molecule ID: FYI-1007063 Edit

Molecule Structure InChIKey: DRTMVOYGOLAPST-YFTXEMMHSA-O

Molecule Structure SMILES String: O=C(O)[C@@H]2C/C(=C/C=[N+]\1CCCC1=C\CO)C=CN2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007063
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    6.0806    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    2.2527    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8732    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    8.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    8.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    9.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    8.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   10.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.2911    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  6  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007063-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.1031    2.1661   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    1.1289   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.0941   -1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -0.2785    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4696   -0.5045    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   -1.5021   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -1.4891   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -2.3698   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -2.1631   -1.4626 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7110   -3.1980   -1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0600   -2.7136   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9696   -1.1970   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4869   -0.9292   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153    0.3185   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    1.5509   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0588    1.7162    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634   -2.4055   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -2.2793   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -1.2765   -0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.1408   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.3147    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -0.8499    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    0.4578    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489   -0.8070    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -3.3519   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451   -3.1857   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422   -4.1837   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900   -3.1087   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164   -3.0304   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3019   -0.8383   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5832   -0.7393   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    0.5359   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    2.4169   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125    1.4738   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    2.5906    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -3.2287   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529   -2.9977   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5520   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  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 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1240👍, 0💬