Molecule FYI-1005818

A

Molecule Summary:

ID: FYI-1005818
Names:
InChIKey: OKLOIMKOIFEJND-UHFFFAOYSA-N
SMILES: COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N2CCCC2

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005818 Edit

Molecule Structure InChIKey: OKLOIMKOIFEJND-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N2CCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005818
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 Cl  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
    8.2779    2.8000    0.0000 C   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
    7.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 O   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.7077    0.0000 C   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  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005818-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
   -4.3096    2.9743    0.2411 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0478   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.0327    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -2.3392   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.9774   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.2049    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    0.3163    0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.6671    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    0.4880   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.4260    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    0.6321   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3503    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    1.0320   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    0.0499   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -0.0324   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -1.1052   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    1.3031   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -1.0060    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    0.2480    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.4025    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -3.4630    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -1.6193    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577   -0.6922    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    1.3998    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    0.3012   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -1.3444    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    0.2793    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    1.6558   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -0.0442   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.5326   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    2.0692   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    2.2091   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -1.8672    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    1.2177    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326   -0.5307    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -3.4714    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -4.3594   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -3.5343   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

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2023-11-23, 754👍, 0💬