Molecule FYI-1001045

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A

Molecule Summary:

ID: FYI-1001045
SMILES: CCCCCCCc1cc2ccccc2[n+]([O-])c1O

Received at FYIcenter.com on: 2021-11-04

Molecule ID: FYI-1001045 Edit

Molecule Structure SMILES String: CCCCCCCc1cc2ccccc2[n+]([O-])c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001045
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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  1  0  0  0  0
 12 11  2  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
 15 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001045-3D
FYIcenter.com

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.9187    0.0301    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0591    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    1.4853   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.5128   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    2.9391   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    2.9664   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    4.3980   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700    4.4714   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2691    4.6616    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6642    4.8159    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3563    5.0646    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7375    5.2722    2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4511    5.2183    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855    4.9464   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891    4.7482   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    4.4991   -1.5029 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2810    4.4008   -2.6468 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3031    4.3675   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    4.1471   -2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -0.9975    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    0.4352   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.6203    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -0.5627   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -0.3810    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    2.1035    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.9233   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758    0.8959   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    1.0750    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    3.5562    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    3.3790   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299    2.3539   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252    2.5158    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    5.0074    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    4.8667   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127    4.7174    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8225    5.1155    3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2562    5.4853    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247    5.3913    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9032   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    4.1362   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
$$$$

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