Molecule FYI-1002441

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A

Molecule Summary:

ID: FYI-1002441
Names:
InChIKey: TVAKORRLPYLYBG-UHFFFAOYSA-N
SMILES: O=C(NCc1ccccc1F)C2=CCCC2

Received at FYIcenter.com on: 2023-03-23

Molecule ID: FYI-1002441 Edit

Molecule Structure InChIKey: TVAKORRLPYLYBG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccccc1F)C2=CCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002441
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.8531    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    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
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.1000    0.0000 N   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 C   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  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002441-3D
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0876   -0.0458   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.0779   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.7384   -1.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    1.3316   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    0.3812   -3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -0.5025   -3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -1.3959   -4.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.4203   -5.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -0.5539   -5.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.3340   -4.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    1.1508   -4.1387 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -0.4746    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -1.2113    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -1.5895    3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -1.1710    2.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -0.2374    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.7075   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    2.2337   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    1.6579   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -0.5025   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -2.0762   -4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -2.1181   -6.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.5664   -6.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -1.4727    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -2.6642    3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.0493    3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -2.0563    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -0.6882    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923   -0.4911    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    0.8083    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1403👍, 0💬