Molecule FYI-1002799

A

Molecule Summary:

ID: FYI-1002799
Names:
InChIKey: ANPVSNFRGRWSIS-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCC2

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002799 Edit

Molecule Structure InChIKey: ANPVSNFRGRWSIS-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002799
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    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  2  0  0  0  0
  5  3  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
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002799-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
    2.2510    3.1120   -0.4945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.5343    0.1386 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -3.2820   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -2.5156    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -0.7673   -0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    1.7143   -0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.0212   -0.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    0.8243    1.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.1420   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.6414   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    1.9517    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.0884   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    1.2164    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.7559    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    0.1393   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.9770   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.3954   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -0.8370    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.4192   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.5355   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.3026    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -4.6330   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.7862   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    1.4997   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.0232   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9680    2.2326    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -1.0407   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.3352   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    1.8761    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.3492    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    1.6321    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    0.1784    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -0.8866   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    2.2923   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -1.6987    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    0.0676    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    1.7633    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -5.2937   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -4.7797   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -4.8743    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$

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2023-04-26, 2044👍, 0💬