Molecule FYI-1007952

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A

Molecule Summary:

ID: FYI-1007952
Names:
InChIKey: DUXLOXDDMDLSLH-UHFFFAOYSA-N
SMILES: CN1C3CCC1CC(OP(=O)(O)c2ccccc2)C3

Received at FYIcenter.com on: 2024-03-21

Molecule ID: FYI-1007952 Edit

Molecule Structure InChIKey: DUXLOXDDMDLSLH-UHFFFAOYSA-N

Molecule Structure SMILES String: CN1C3CCC1CC(OP(=O)(O)c2ccccc2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007952
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.3309    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907    3.5869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632    5.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    4.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.7201    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    3.8978    0.0000 O   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007952-3D
FYIcenter.com

 39 41  0  0  1  0  0  0  0  0999 V2000
    2.7375    0.3369    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    1.2358   -0.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    2.5882    0.0624 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2857    2.9379   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    2.0805   -2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.5734   -1.8519 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1579    2.4678   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    3.2274   -0.3194 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7695    2.5771    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    3.6000    2.1123 P   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3209    2.7445    1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    2.8619    3.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    4.6820    3.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    4.1435    4.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    4.9873    5.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    6.3710    5.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    6.8931    4.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    6.0809    3.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    3.8329   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.0004    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159   -0.5626   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.6724   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    2.5052    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    2.7064   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    3.9907   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.2118   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.5578   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.7151   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    1.8382   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    3.2202   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    3.9368   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    1.9313    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    3.0650    4.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    4.5406    6.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    7.0376    6.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    7.9932    4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    6.5274    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    4.4357    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    4.5207   -0.9042 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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
$$$$

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2024-04-14, 137👍, 0💬