Molecule FYI-1014128

A

Molecule Summary:

ID: FYI-1014128
Names:
InChIKey: KBCIXAFYJIKSFW-MROQNXINSA-N
SMILES: O=N(=O)c2ccc(CN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)cc2

Received at FYIcenter.com on: 2025-03-03

Molecule ID: FYI-1014128 Edit

Molecule Structure InChIKey: KBCIXAFYJIKSFW-MROQNXINSA-N

Molecule Structure SMILES String: O=N(=O)c2ccc(CN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014128
FYIcenter.com

 21 22  0  0  1  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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    1.4000    0.0000 C   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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  0  0  0  0
 13 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014128-3D
FYIcenter.com

 39 40  0  0  1  0  0  0  0  0999 V2000
    6.1626    7.8805   -4.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    7.1283   -4.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    6.8162   -5.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    6.5549   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    6.8904   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509    6.3338   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    5.4291   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    4.7537    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    5.6004    2.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    4.9000    3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    3.7477    3.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0232    2.5668    2.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    4.0592    3.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3933    4.6999    4.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    4.9212    2.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    5.4161    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    6.0852    1.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6836    7.1792    3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    8.2183    3.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    5.1082   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    5.6705   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    7.5721   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    6.5895    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    4.4308    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    3.8253    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    5.6354    4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    4.5168    3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    3.5112    4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    2.3870    3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    3.1167    3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    4.8465    5.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    4.2791    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    5.2695    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    6.6042    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    7.6489    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    6.7723    4.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    8.5575    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    4.4014   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    5.3958   -3.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  1  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  6  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  6  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  6  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
$$$$

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2025-03-12, 829👍, 0💬