Molecule FYI-1012271

A

Molecule Summary:

ID: FYI-1012271
Names:
InChIKey: LVWZTYCIRDMTEY-UHFFFAOYSA-N
SMILES: Cc2c(N(C)CS(=O)(=O)O)c(=O)n(c1ccccc1)n2C

Received at FYIcenter.com on: 2024-08-21

Molecule ID: FYI-1012271 Edit

Molecule Structure InChIKey: LVWZTYCIRDMTEY-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2c(N(C)CS(=O)(=O)O)c(=O)n(c1ccccc1)n2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1012271
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9557    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    3.4923    0.0000 C   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    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    0.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    3.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    3.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20  2  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012271-3D
FYIcenter.com

 38 39  0     1  0  0  0  0  0999 V2000
    3.5213   -0.9329    0.8472 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -1.5307   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.2523    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    0.2258    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.2456    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.5293    0.4350 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1088    0.2422    0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.2751   -1.2464 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0730    0.5916   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    1.7004   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -0.4068   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.9183   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -0.1563    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.9862    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    2.0292    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.0076   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.5095   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.8008    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -1.9016   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    0.4086    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -0.9426   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -0.9607   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.8400   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    2.9609   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    3.2127    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    3.8081   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    3.1242    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.7001    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    1.6872    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.4075   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    1.8451   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    0.3396   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -2.2882   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    1.8651    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -2.9540   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    1.1556    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -1.2478   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -2.1292    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-12, 663👍, 0💬