Molecule FYI-1002306

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A

Molecule Summary:

ID: FYI-1002306
Names:
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES: CN(C)CC/C=C/2c1ccccc1CCc3ccccc23

Received at FYIcenter.com on: 2023-02-23

Molecule ID: FYI-1002306 Edit

Molecule Structure InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)CC/C=C/2c1ccccc1CCc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002306
FYIcenter.com

 21 23  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
    8.3706    2.7259    0.0000 C   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
    2.9107    0.4127    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
    5.2748    0.9523    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
    3.6254    2.7299    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002306-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
    2.9255   -2.2076   -0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.8302   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.0834   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.2046    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.1607   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.8189   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.6335    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    1.1871    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.1310    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.8064    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -0.5987   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    3.1390   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -1.5144    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.8854    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.9499    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.4823    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.8236    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.9393    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    3.1981    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -3.3271   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.0103   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.4715   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8310    1.4238    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.6988    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -2.8521    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5110    4.8465    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -2.6188    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    3.7338    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -4.2337   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.1198   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -3.5570   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -1.2456   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.6031   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.2228   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
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 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
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 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  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
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
$$$$

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2023-03-17, 3405👍, 0💬