Molecule FYI-1008668

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A

Molecule Summary:

ID: FYI-1008668
Names:
InChIKey: LIAAIOMJCMXDMY-UHFFFAOYSA-N
SMILES: CC2(Cc1ncc[nH]1)OCCO2

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008668 Edit

Molecule Structure InChIKey: LIAAIOMJCMXDMY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC2(Cc1ncc[nH]1)OCCO2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008668
FYIcenter.com

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.3900    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  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
 12  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008668-3D
FYIcenter.com

 24 25  0     0  0  0  0  0  0999 V2000
    2.4021    0.8885   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -0.9239    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    1.0027   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.1376   -0.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    0.4481    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.5507   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -0.3077   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   -1.2032    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    1.3129    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    0.1014   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.2931    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -1.0251    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -0.0865   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.5734   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -0.1004   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.7154   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.2646    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -0.9309    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    1.3149    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.9412    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    2.3557    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    2.0103   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459    0.7754    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -1.8988    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

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2024-04-29, 188👍, 0💬