Molecule FYI-1002836

A

Molecule Summary:

ID: FYI-1002836
Names:
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
SMILES: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc2ccccc2

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002836 Edit

Molecule Structure InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002836
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002836-3D
FYIcenter.com

 46 47  0     0  0  0  0  0  0999 V2000
    3.7774    3.0054   -0.0275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    0.0793   -0.0086 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.7390    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -1.2280   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.2715   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -2.7428    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    0.6922   -0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -2.1136   -1.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579    0.0435    1.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.5450   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.7204   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    0.2966   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.8445   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    1.9673   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.6861   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.5621   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -1.9317   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    1.8023   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -3.2500   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.7089   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.7428    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -2.9828   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044    1.5558   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.5899    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    1.4961    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -2.4920    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -1.8370   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -0.1512   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    2.5662    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    2.5420   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    2.6850   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.4127   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -4.1157   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -3.4537   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.7513   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.8115    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -3.8513   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -2.1062   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.8568    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    0.8517    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581    1.4819   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938    1.5421    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586    1.3760    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -2.2944    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -3.3652    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467   -1.6152    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  2  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2536👍, 0💬