Molecule FYI-1007749

A

Molecule Summary:

ID: FYI-1007749
Names:
InChIKey: SMLNJVABVYZEMG-UHFFFAOYSA-N
SMILES: CN(C)C(=O)CCNC(=O)c1cc(C#N)ccc1S(C)(=O)=O

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007749 Edit

Molecule Structure InChIKey: SMLNJVABVYZEMG-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C(=O)CCNC(=O)c1cc(C#N)ccc1S(C)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007749
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.6270    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    0.0000    0.0000 N   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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007749-3D
FYIcenter.com

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.3637   -5.0171   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -4.9016   -1.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -6.1104   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -3.6184   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.6066   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -3.5493   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -2.1235   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -2.0503   -1.9652 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850   -2.8504   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.6999   -3.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9560   -2.6857   -2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -1.3703   -2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8368   -1.1312   -2.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    0.2122   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7102    1.3020   -2.6342 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7269   -2.2035   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405   -3.5091   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573   -3.7634   -2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701   -5.4840   -2.9797 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912   -5.7571   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -5.7304   -4.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -6.2537   -2.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -6.0623   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -4.4846   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -4.5515   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -7.0040   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -6.1865   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -6.0571   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -4.0523   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -4.0934   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -1.5746   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.5808   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421   -1.2697   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794   -0.5200   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8027   -2.0357   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9593   -4.3274   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822   -5.1627   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   -5.5126   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1267   -6.8173   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
$$$$

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2024-03-23, 149👍, 0💬