Molecule FYI-1002592

A

Molecule Summary:

ID: FYI-1002592
Names:
InChIKey: JTUSOEIGAODXRR-OGBGREFGSA-N
SMILES: OC[C@H]2O[C@@H](CN1CCCC1)[C@H](O)[C@@H](O)[C@@H]2O

Received at FYIcenter.com on: 2023-04-11

Molecule ID: FYI-1002592 Edit

Molecule Structure InChIKey: JTUSOEIGAODXRR-OGBGREFGSA-N

Molecule Structure SMILES String: OC[C@H]2O[C@@H](CN1CCCC1)[C@H](O)[C@@H](O)[C@@H]2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002592
FYIcenter.com

 17 18  0  0  1  0  0  0  0  0999 V2000
    9.4905    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    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  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  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 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002592-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.5240   -0.6088    2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.4137    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    1.0596    0.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0437    1.7742    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    2.3667    1.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0102    3.0213    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    2.0938    3.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    1.1231    2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    1.8853    2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    2.7173    3.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    2.8378    4.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    3.4226    0.1269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2453    4.0267   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    2.7790   -0.8937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8518    3.7597   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    2.0298   -0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2689    1.3163   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -0.7363    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716   -0.0531    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    1.1635    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    0.2625    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    1.5936    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    3.7123    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    3.6297    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    0.2911    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    0.6843    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    1.2257    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    2.5390    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    2.1976    4.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    3.6936    3.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    2.3741    5.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    3.8837    4.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    4.2321    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    3.4221   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    2.0838   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    4.5404   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    2.7673    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.3759   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3  2  1  0  0  0  0
  3 21  1  6  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  1  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  1  0  0  0
 17 38  1  0  0  0  0
M  END
$$$$

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2023-04-17, 2315👍, 0💬