Molecule FYI-1005945

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A

Molecule Summary:

ID: FYI-1005945
Names:
InChIKey: UHVFCHSLHAXDPS-UHFFFAOYSA-N
SMILES: CCCNc1ccc(C(=O)O)c(O)c1

Received at FYIcenter.com on: 2023-11-22

Molecule ID: FYI-1005945 Edit

Molecule Structure InChIKey: UHVFCHSLHAXDPS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCNc1ccc(C(=O)O)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005945
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  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
 11  4  1  0  0  0  0
 12  3  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-1005945-3D
FYIcenter.com

 27 27  0     0  0  0  0  0  0999 V2000
    2.3071    2.0979    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -1.7998    0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    0.1470   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    0.6367    0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -0.3632    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    0.2892    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.3436    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.3732    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.9811   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989   -0.7225   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    1.0782    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -0.2465   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.2761   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.5764   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.0431    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   -0.9542   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    1.0000   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    0.8720    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    1.6111    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.4060    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -1.8128   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804   -1.4268    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667   -0.2116   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -1.2926   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.3166   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    2.9418    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -2.0137    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
$$$$

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2023-11-25, 2737👍, 0💬