Molecule FYI-1006573

A

Molecule Summary:

ID: FYI-1006573
Names:
InChIKey: BICKGWDYGHPKHZ-UHFFFAOYSA-N
SMILES: CCCC(=O)Oc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1

Received at FYIcenter.com on: 2024-01-03

Molecule ID: FYI-1006573 Edit

Molecule Structure InChIKey: BICKGWDYGHPKHZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCC(=O)Oc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006573
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   16.9742    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  2  0  0  0  0
 21  7  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006573-3D
FYIcenter.com

 51 51  0  0  1  0  0  0  0  0999 V2000
    1.6156   -1.3310    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -1.8642    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.1627   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -1.7153   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.8912   -1.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -0.6859   -2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994   -0.9256   -2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -1.3909   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -1.5330   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   -1.1961   -2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8577   -1.2443   -2.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767   -1.6843   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0835   -1.5638   -1.7252 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4373   -2.4104   -2.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5158   -0.1180   -2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1967    0.8001   -0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5420    2.1998   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7822    2.7775   -2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2136    3.0162    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7832   -0.7434   -3.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537   -0.3993   -4.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -1.1717   -5.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7973   -2.9426   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.7404    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -0.0893   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8696   -1.6440   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2648   -1.8995   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3113   -1.0789   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6340   -1.9290   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224   -2.1883   -3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0240    0.1839   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8427   -0.1858   -4.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
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  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
$$$$

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2024-01-15, 2303👍, 0💬