Molecule FYI-1003255

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A

Molecule Summary:

ID: FYI-1003255
Names:
InChIKey: OLXWUOZHYJJJSP-UHFFFAOYSA-N
SMILES: Ic2ccc(OCCCCn1ccnc1)cc2

Received at FYIcenter.com on: 2023-05-29

Molecule ID: FYI-1003255 Edit

Molecule Structure InChIKey: OLXWUOZHYJJJSP-UHFFFAOYSA-N

Molecule Structure SMILES String: Ic2ccc(OCCCCn1ccnc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003255
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.4905    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.1000    0.0000 C   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
    2.2158    2.1000    0.0000 N   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 N   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
   13.1277    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  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
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003255-3D
FYIcenter.com

 32 33  0     0  0  0  0  0  0999 V2000
    7.0943    1.5818    0.3562 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -1.2585   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993   -0.1425    0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    1.3239    0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -0.2651   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -1.1198    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.9154    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -0.4236   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.2496   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    0.8062    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -0.6335   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248    0.6698   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.5832   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -1.2231    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.2192   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -0.5871    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    0.6342    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.7130    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -0.0688   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -2.0898   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -1.3435    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -1.0593    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -1.9028   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.5375   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.2449   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -0.9376   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    1.0834    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1848    0.8944   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    1.0578   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -2.1739    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    2.1673   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.0604    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
$$$$

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2023-06-12, 912👍, 0💬