Molecule FYI-1010555

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A

Molecule Summary:

ID: FYI-1010555
Names:
InChIKey: XZQILKYKJYHEHD-JTQLQIEISA-N
SMILES: COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O

Received at FYIcenter.com on: 2024-06-20

Molecule ID: FYI-1010555 Edit

Molecule Structure InChIKey: XZQILKYKJYHEHD-JTQLQIEISA-N

Molecule Structure SMILES String: COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010555
FYIcenter.com

 17 17  0  0  1  0  0  0  0  0999 V2000
    6.0622    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   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
    1.2124    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025    5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    7.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  1 15  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  1 17  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010555-3D
FYIcenter.com

 32 32  0     1  0  0  0  0  0999 V2000
    1.9553    1.0445   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    3.5414   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -2.7000    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -2.2862    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    1.4646    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.7567   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -0.3624    0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    1.1866   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3944    1.0826    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    0.0906    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.3187    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.5700    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.2793    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -1.4094    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.8139    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -3.0865   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.4050    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    1.7658   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.4294    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    0.2513    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    0.0753    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    2.6699    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    2.7784    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    0.1727   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -1.2794    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    1.4177   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    1.4060    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    3.3478   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -2.4606   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -4.1181   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -3.0567   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.1845    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

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2024-06-30, 1065👍, 0💬