Molecule FYI-1004214

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A

Molecule Summary:

ID: FYI-1004214
Names:
InChIKey: SIUMVFGIULAFNI-UHFFFAOYSA-N
SMILES: O=C(NCCO)c1ccccn1

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

Molecule ID: FYI-1004214 Edit

Molecule Structure InChIKey: SIUMVFGIULAFNI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCCO)c1ccccn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004214
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   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
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004214-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    3.5999   -1.3826   -0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.9485   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.1609    0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.0411    0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    0.1811    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.0145   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.7560    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.2640    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.1149   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    0.5928   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.7453   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -1.5129    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -0.4769    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    1.2187    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.1210    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    0.2561   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.5906   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    2.1589   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    1.2271   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -1.1738   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -2.5622    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -1.6117   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2488👍, 0💬