Molecule FYI-1001729

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A

Molecule Summary:

ID: FYI-1001729
SMILES: [H]OC(=O)CCCOC1=C(Cl)C(Cl)=C2C(=O)C(CCC#C)(CC2=C1)C1CCCC1

Received at FYIcenter.com on: 2022-11-17

Molecule ID: FYI-1001729 Edit

Molecule Structure SMILES String: [H]OC(=O)CCCOC1=C(Cl)C(Cl)=C2C(=O)C(CCC#C)(CC2=C1)C1CCCC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001729
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.3113    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8015    8.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5851    9.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5851   10.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687    8.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1524    9.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    8.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    9.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032    8.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    9.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   10.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    8.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    9.1954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    6.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    6.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032    7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  3  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 23 14  1  0  0  0  0
 24 23  2  0  0  0  0
 24  9  1  0  0  0  0
 25 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001729-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    0.6871   -0.9873    6.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.0861    6.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.3924    5.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    0.1657    4.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -0.4280    5.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    0.3648    4.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    0.3154    4.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    1.0641    3.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    1.0817    4.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0041    1.7503    3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    2.6373    1.7586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    1.7604    3.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839    2.5976    2.2296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8944    1.1448    4.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    1.1017    5.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    1.3104    4.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7889    6.5089 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2961   -0.0883    6.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948   -1.3966    6.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5736   -2.2176    6.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5847   -2.9218    7.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    0.0671    6.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    0.5578    5.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989    0.4788    5.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    2.1040    7.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055    3.3032    6.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575    4.5288    7.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411    4.0922    8.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5066    2.6747    7.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.4750    5.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.0078    6.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.4083    4.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.0402    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -0.7356    4.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.7386    5.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2094   -0.2648    8.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2525    0.4243    6.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5136   -1.2648    5.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164   -2.0276    6.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145   -3.4951    7.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2040    0.3048    7.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101   -1.0212    6.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063   -0.0284    5.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367    1.8865    8.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    3.2280    6.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477    3.4153    5.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2372    4.9100    8.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1546    5.3262    6.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    4.1098    9.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    4.7471    7.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0228    2.1025    8.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1418    2.6859    6.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  3  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-12-02, 1360👍, 0💬