Molecule FYI-1011708

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A

Molecule Summary:

ID: FYI-1011708
Names:
InChIKey: ZUFQODAHGAHPFQ-UHFFFAOYSA-N
SMILES: Cc1[nH+]cc(CO)c(CO)c1O.[Cl-]

Received at FYIcenter.com on: 2024-08-10

Molecule ID: FYI-1011708 Edit

Molecule Structure InChIKey: ZUFQODAHGAHPFQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1[nH+]cc(CO)c(CO)c1O.[Cl-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1011708
FYIcenter.com

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.6151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    2.3880    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5573    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    5.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    5.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    2.3880    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011708-3D
FYIcenter.com

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.4830    1.7101    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.7590    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    1.2644   -0.0773 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.5078   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.8807   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -1.6718   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -0.8896    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.4780    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.9798    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.3645   -0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -0.6253    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -1.1283    0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -0.5507   -1.9457 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.1214    2.6993    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    1.8171   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    1.3826    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    2.2680   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    1.0415   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -2.6133    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -1.8764   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -1.4438    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -3.4623   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -3.3630    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -3.1037   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8764    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1535👍, 0💬