Molecule FYI-1005735

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A

Molecule Summary:

ID: FYI-1005735
Names:
InChIKey: APLLVFVOTXZBFO-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)OC1CC2CC(C(C1)N2C)O

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

Molecule ID: FYI-1005735 Edit

Molecule Structure InChIKey: APLLVFVOTXZBFO-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CC(=O)OC1CC2CC(C(C1)N2C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005735
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
    9.1154   -0.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    2.3427    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2164    0.3942    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4752    1.3601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6154   -0.1146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8742    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    0.0877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2386    3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -0.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    1.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682    0.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691    1.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -0.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -0.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    3.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    3.7457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    2.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7354   -0.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -3.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -3.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -3.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -2.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005735-3D
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
   -3.8386    1.6555    0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.2408   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.8056   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -1.0919    0.6320 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8570    0.2828    0.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3856   -1.0448   -0.8368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6805    1.1908    0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0774    0.2936   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.3494    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.0878   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    0.0641   -0.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5167   -1.4995    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.7263   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.2678   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -0.4323    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.4802    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -1.7191    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.5007    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -1.8920   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    2.0705   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.7196   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.1672   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.3463    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.3588    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -2.0474   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.0588   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    0.9587   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -0.8747    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.4875    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -2.5316    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    2.1864    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.3848   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.1542   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.6913    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    0.6942    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0064    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.4316    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -1.5227    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -2.3633   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -2.2843    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
$$$$

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2023-11-18, 2101👍, 0💬