Molecule FYI-1004339

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A

Molecule Summary:

ID: FYI-1004339
Names:
InChIKey: JRUGFHHEKLYFPC-UHFFFAOYSA-N
SMILES: N#CCCC2CCC(C#N)c1ccccc12

Received at FYIcenter.com on: 2023-08-31

Molecule ID: FYI-1004339 Edit

Molecule Structure InChIKey: JRUGFHHEKLYFPC-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CCCC2CCC(C#N)c1ccccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004339
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004339-3D
FYIcenter.com

 30 31  0     1  0  0  0  0  0999 V2000
   -1.7806    2.4720   -1.9871 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -0.0030   -1.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.1969    1.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2506    1.6826    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.8862    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.7268    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    1.1579    0.2881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5410   -0.2770    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.0375    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -2.0852    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -1.1787   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.2945   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -2.9664   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.8937   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -2.5123   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    0.1280   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.0748    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    2.1194    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    2.2573    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    1.5003    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    2.9584    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    1.1458    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.7369    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.9610    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -2.4843    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.8409   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    1.3084   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.3913   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -4.0088   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -3.1955   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2 16  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 2519👍, 0💬