Molecule FYI-1003031

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A

Molecule Summary:

ID: FYI-1003031
Names:
InChIKey: VJJPVSHPODPUHY-UHFFFAOYSA-N
SMILES: CC2=CC(CC(=O)O)CC(Sc1csc(CN)n1)=C2

Received at FYIcenter.com on: 2023-05-07

Molecule ID: FYI-1003031 Edit

Molecule Structure InChIKey: VJJPVSHPODPUHY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC2=CC(CC(=O)O)CC(Sc1csc(CN)n1)=C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003031
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    1.1710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    4.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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  3  1  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  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003031-3D
FYIcenter.com

 35 36  0  0  1  0  0  0  0  0999 V2000
    1.0456   -0.0620   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0327   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.2044   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.3277   -0.0707 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1372    2.1431   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    2.4019   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428    2.4915   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    2.5643   -2.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -0.0281    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -1.2701    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245   -2.8139    0.0253 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -3.1039    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953   -4.3776    2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -4.3067    3.9836 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -2.5906    3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -1.7740    5.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -0.8723    5.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -2.0823    2.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -1.2175    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    0.9250   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -0.5885    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.6064   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    2.1337   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.9053    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    3.1236   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    1.6090   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    2.4755   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -0.0012    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -0.1248   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163   -5.3216    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845   -1.1841    5.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -2.4145    6.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.3336    4.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -0.2001    6.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -2.1318    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
$$$$

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