Molecule FYI-1000322

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Molecule Summary:

ID: FYI-1000322
SMILES: C[C@@H](Cn1cccn1)N[C@H]2CCOC2=O

Received at FYIcenter.com on: 2021-04-05

Molecule ID: FYI-1000322 Edit

Molecule Structure SMILES String: C[C@@H](Cn1cccn1)N[C@H]2CCOC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000322
FYIcenter.com

 15 16  0  0  1  0  0  0  0  0999 V2000
    4.6407    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    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  1  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
  8  4  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000322-3D
FYIcenter.com

 30 31  0  0  1  0  0  0  0  0999 V2000
    0.8297    0.0312   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -0.0564   -0.0222 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7658   -1.5068   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -1.7432   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.7746   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825   -2.0783   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -2.2403    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -2.0530    0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    0.8999   -0.9802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    2.3241   -0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3105    2.8117    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    4.2065    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    4.2351   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    3.1824   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    2.9985   -2.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -0.7320    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.1215   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.0029    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.1623    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.7830   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.2127    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859   -1.5653   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008   -2.1720   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -2.4917    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.7005   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    2.5869   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    2.1973    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    2.8031    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    4.4547    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    4.9653    0.4975 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  9  1  0  0  0  0
  2 19  1  1  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-26, 2008👍, 0💬