Molecule FYI-1002997

A

Molecule Summary:

ID: FYI-1002997
Names:
InChIKey: GTVNZMYAOQJZEU-LLVKDONJSA-N
SMILES: O=C(c2cc(c1ccc(O)cc1)n[nH]2)N3CC[C@@H](O)C3

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1002997 Edit

Molecule Structure InChIKey: GTVNZMYAOQJZEU-LLVKDONJSA-N

Molecule Structure SMILES String: O=C(c2cc(c1ccc(O)cc1)n[nH]2)N3CC[C@@H](O)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002997
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6407    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    5.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    7.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    8.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    8.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    9.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   10.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199   11.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   10.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    9.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    7.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    5.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14 13  1  0  0  0  0
 14  3  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002997-3D
FYIcenter.com

 35 37  0  0  1  0  0  0  0  0999 V2000
    2.4173    0.4755    1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    0.0928   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -1.1493   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -2.0764   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -3.0718   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -4.2404   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -4.8113   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -5.9210   -3.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -6.4621   -3.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -7.5492   -4.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -5.9103   -3.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -4.8007   -2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -2.7960   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -1.6841    0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.8538   -0.9912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    2.0816   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    2.5647   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    2.0792   -3.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6112    2.9881   -3.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.7293   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.0431   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -4.3861   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151   -6.3433   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -7.8474   -4.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -6.3447   -4.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -4.3947   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -1.3087    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    2.7940   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.8946    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    3.6486   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.0732   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    1.9831   -4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    2.8974   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    0.4916   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.0593   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  6  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2834👍, 0💬