Molecule FYI-1002931

Home > Molecule

A

Molecule Summary:

ID: FYI-1002931
Names:
InChIKey: FYODOLZGKIRVSJ-UHFFFAOYSA-N
SMILES: C/N=C(NCC1CCOC1)/N[N+](=O)O

Received at FYIcenter.com on: 2023-04-27

Molecule ID: FYI-1002931 Edit

Molecule Structure InChIKey: FYODOLZGKIRVSJ-UHFFFAOYSA-N

Molecule Structure SMILES String: C/N=C(NCC1CCOC1)/N[N+](=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002931
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002931-3D
FYIcenter.com

 29 29  0     1  0  0  0  0  0999 V2000
   -3.7465   -1.1254    0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -2.3015   -0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -2.1609   -0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    0.3324   -0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.0902    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    2.1453    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.5461   -0.1055 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.1941   -0.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4333    0.9154   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -0.7707    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    1.1068   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.2085   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.8576    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    2.6518    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -0.3851   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    1.4017   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.6761    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.6796    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.3104    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.6722    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.8316   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357    0.1442    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -0.7514   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.6717   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    0.2477    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.4214   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    2.2624    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    3.7417    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -3.2071   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1693👍, 0💬