Molecule FYI-1000461

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Molecule Summary:

ID: FYI-1000461
SMILES: [Cl-].C[N+]1=C2C=CC=CC2=C(C2=CC=CC=C12)NCC

Received at FYIcenter.com on: 2021-07-13

Molecule ID: FYI-1000461 Edit

Molecule Structure SMILES String: [Cl-].C[N+]1=C2C=CC=CC2=C(C2=CC=CC=C12)NCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1000461
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.2641    4.1362    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.6779    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    4.1362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2897    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    5.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    6.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    5.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0154    0.0000 C   0  0  0  0  0  0  0  0  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
  9  8  1  0  0  0  0
  9  4  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
 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  3  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000461-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.2055    0.9557   -3.2890 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0596    2.6131    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.1312    0.0950 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4999    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    1.2278   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    0.6354   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.7130    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.4595    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -0.9149    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -1.6812    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.9832    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -1.6330    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -0.9479    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.4269    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.1007    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.4313    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -3.1046    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -3.9810   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -5.2974   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    3.1188    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    2.9271   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    2.9306    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    2.2871   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156    1.2297   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -1.2010    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -2.5067    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -2.7146    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -1.4975    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    0.9772    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.1809    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -3.4116   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -3.5244   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -4.2318    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -5.1362   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -5.9917   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -5.7712    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

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2021-09-09, 2636👍, 0💬