Molecule FYI-1002557

A

Molecule Summary:

ID: FYI-1002557
Names:
InChIKey: QTJYFVVGOBDHIA-UHFFFAOYSA-N
SMILES: O=C(NCc1ccc(Cl)cc1)c2cc(Cl)ccc2NC(=O)c3ccco3

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002557 Edit

Molecule Structure InChIKey: QTJYFVVGOBDHIA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccc(Cl)cc1)c2cc(Cl)ccc2NC(=O)c3ccco3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002557
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.8465    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  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 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  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
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002557-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    6.3861   -1.2261    0.3113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259   -0.3269    0.1602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.8483   -1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    1.7446   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    3.3977    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.2874    0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.1399   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.7967   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -3.1947    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.5634   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -2.4761    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -1.6668   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -1.3503   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.3697    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -2.2900    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -2.0054   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -0.5440    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    0.8160    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    2.4769    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -1.6235    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.3389   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    2.7806   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.1480    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    3.9423    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8378    2.2717   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.7526   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9409   -2.0893    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -2.4113   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    2.4285    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.5087   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -2.6545    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -2.1501   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    1.4552    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -1.4813    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.9743   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    4.9114    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    4.2888   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    1.5894   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1472👍, 0💬