Molecule FYI-1010381

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A

Molecule Summary:

ID: FYI-1010381
Names:
InChIKey: JKXCQNJJGAVAGA-NSCUHMNNSA-N
SMILES: COc1c(CO)c(/C=C/C(=O)O)oc(=O)c1CO

Received at FYIcenter.com on: 2024-06-05

Molecule ID: FYI-1010381 Edit

Molecule Structure InChIKey: JKXCQNJJGAVAGA-NSCUHMNNSA-N

Molecule Structure SMILES String: COc1c(CO)c(/C=C/C(=O)O)oc(=O)c1CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1010381
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   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
    1.2124    6.3000    0.0000 O   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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010381-3D
FYIcenter.com

 30 30  0     0  0  0  0  0  0999 V2000
   -0.2558   -1.2343    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.5181   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    3.1317    0.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -1.9491   -0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -2.8609    0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -1.4751    0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.7496   -0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.0316   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.5892   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -0.6884    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    0.1157   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.4878   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.6837    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -1.2068    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    0.3318   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    2.1265    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.6447    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -0.3390   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    2.5892   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    3.0157   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.8572    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -0.4149    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    1.3396   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    2.8047    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    1.3967    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    2.7237    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.6715    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    4.0586    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -1.3472   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -1.3257    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$

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2024-06-30, 1070👍, 0💬