Molecule FYI-1006164

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A

Molecule Summary:

ID: FYI-1006164
Names:
InChIKey: DXGQNCVGMORPSY-UHFFFAOYSA-N
SMILES: COc1ccc(CC(=O)OCCC(C)C)cc1OC

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006164 Edit

Molecule Structure InChIKey: DXGQNCVGMORPSY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(CC(=O)OCCC(C)C)cc1OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006164
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.6996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006164-3D
FYIcenter.com

 41 41  0  0  0  0  0  0  0  0999 V2000
    1.2254    0.8053    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    0.0432   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -0.7834    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -1.2940    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -2.2059    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -2.6387    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -3.5981    2.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -4.9111    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -5.2784    2.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.5915    4.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -6.0367    5.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -7.5511    5.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -7.9914    6.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -7.4165    6.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -9.5142    6.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -2.1218    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.1948    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -0.8165   -1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    0.4945   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.4839   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.4151    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    0.1695    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.0338    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -2.5839    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -3.0906    3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -3.8129    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -5.5198    5.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -5.7159    6.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -8.0269    5.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -7.8959    4.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -7.6237    7.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -7.6739    5.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -6.3254    6.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -7.7980    7.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -9.9484    5.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -9.8142    7.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -9.9492    6.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -2.4297    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205    0.7739   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.2333   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.5096   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  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
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
$$$$

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2023-12-08, 343👍, 0💬