Molecule Editor

Molecule ID: FYI-1016785 Edit

Molecule Structure InChIKey: HACOCUMLBPNDIN-UHFFFAOYSA-M

Molecule Structure SMILES String: N#Cc5c3cc1CCCN2CCCc(c12)c3oc6c4CCC[N+]7=c4c(cc56)CCC7.O=Cl(=O)(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1016785
FYIcenter.com

 35 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5124    3.1249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7248    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    4.5249    0.0000 O   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  2  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
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
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 19 18  1  0  0  0  0
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 21 16  1  0  0  0  0
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 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 15  1  0  0  0  0
 25 24  2  0  0  0  0
 25  5  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  3  0  0  0  0
 28 22  1  0  0  0  0
 29 28  1  0  0  0  0
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 30 20  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  2  0  0  0  0
 35 32  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016785-3D
FYIcenter.com

 61 66  0  0  0  0  0  0  0  0999 V2000
   11.6159    2.4658    0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818    1.9145    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    1.2500    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3144    0.1673    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056   -0.6371    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335   -1.8027    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -2.2824    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -3.5809   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747   -4.2823   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053   -3.5252   -1.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002   -4.2983   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0452   -4.6439    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505   -3.7279    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -2.0779   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218   -2.2413   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -0.3370   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    0.8084   -0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    2.3563   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    3.7259   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    4.3561   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    5.9165   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    6.9742   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    6.4409    0.0091 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7415    5.1805   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    4.9957    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644    3.7937   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    2.4032   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    6.1334    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
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  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
$$$$