Molecule FYI-1006019

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A

Molecule Summary:

ID: FYI-1006019
Names:
InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N
SMILES: CNCC/C=C/2c1ccccc1CCc3ccccc23

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006019 Edit

Molecule Structure InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CNCC/C=C/2c1ccccc1CCc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006019
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    9.5830    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    4.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    6.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    0.4127    0.0000 C   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006019-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
    4.5685   -1.6438   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9950   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.3405   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.1934   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.8689   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.3940    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -0.8273    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.0201    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.3179    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.6570   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    3.2101   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.8896    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    1.5253    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.9888    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.7185    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    3.7023    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.9904   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.3345    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    2.8613    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -2.5684   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.8074   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.8730   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    2.1008   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    0.4750   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.3753    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1782   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    3.8824   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.3813    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.8925    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.0267    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    0.0037    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -3.0032    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.9819   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -2.0540    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    4.7432    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.1550    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    3.2468    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -1.6695    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -3.5960   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -2.2835   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -2.5369   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

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2023-12-01, 265👍, 0💬