Molecule FYI-1005412

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A

Molecule Summary:

ID: FYI-1005412
Names:
InChIKey: YIMQCDZDWXUDCA-UHFFFAOYSA-N
SMILES: OCC1CCC(CO)CC1

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005412 Edit

Molecule Structure InChIKey: YIMQCDZDWXUDCA-UHFFFAOYSA-N

Molecule Structure SMILES String: OCC1CCC(CO)CC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005412
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005412-3D
FYIcenter.com

 26 26  0     0  0  0  0  0  0999 V2000
    3.7175    0.4433    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -0.4649   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.2685    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    0.2738   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -1.0727    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -1.3912   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.3968    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    1.0785   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.5875   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.5924    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -0.1826    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.1870   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.0607    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.8848   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.3383   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.5553    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.3328    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -1.5500   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    1.0669   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.8892    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.6410   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.5396    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    1.5258   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    0.6828    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    0.4522    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -0.5094   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
$$$$

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2023-11-02, 2452👍, 0💬