Molecule FYI-1002013

A

Molecule Summary:

ID: FYI-1002013
Names:
InChIKey: RZTAMFZIAATZDJ-UHFFFAOYSA-N
SMILES: CCOC(=O)/C1=C(C)/N/C(C)=C(C(=O)OC)\\C1c2cccc(Cl)c2Cl

Received at FYIcenter.com on: 2023-01-18

Molecule ID: FYI-1002013 Edit

Molecule Structure InChIKey: RZTAMFZIAATZDJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)/C1=C(C)/N/C(C)=C(C(=O)OC)\C1c2cccc(Cl)c2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002013
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7219    6.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    6.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    5.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    7.3480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    4.5899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5639    2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    3.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002013-3D
FYIcenter.com

 44 45  0     1  0  0  0  0  0999 V2000
    0.4997   -2.0723    2.1072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -4.3137    0.4607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.3336    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.5967    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    2.0032    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.7309   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    2.5531   -0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    0.2730    0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2730    1.6000    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.3593   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.8085   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    2.6577   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.4596   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    1.6780    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    3.9880   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.6260   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -0.7906    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.9224    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -0.6648   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -2.9020   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.6443   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -2.7629   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.3608    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.6391    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.9557   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    0.0936    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    3.3621   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    4.7858   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    4.2024   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    4.0303   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    2.4660   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    0.7391   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.8293   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.1940   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -1.5360   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -3.5162   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    2.3730    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.6610    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -2.5836    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -1.7391    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8790    0.9641    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.0476   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    1.6357   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-18, 2196👍, 0💬