Molecule FYI-1002912

A

Molecule Summary:

ID: FYI-1002912
Names:
InChIKey: YTAOBBFIOAEMLL-WYMLVPIESA-N
SMILES: N#C/C(=C\\2SCC(c1ccc(Cl)cc1Cl)S2)n3ccnc3

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002912 Edit

Molecule Structure InChIKey: YTAOBBFIOAEMLL-WYMLVPIESA-N

Molecule Structure SMILES String: N#C/C(=C\2SCC(c1ccc(Cl)cc1Cl)S2)n3ccnc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002912
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9962    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    0.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    4.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808    6.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 Cl  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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  4  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002912-3D
FYIcenter.com

 30 32  0     1  0  0  0  0  0999 V2000
   -3.1552   -0.8536    2.6935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    0.5929   -0.9367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.9100    0.1738 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.7009   -0.1631 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.0192   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.4032    0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    3.2221    0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.5732    0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4971   -1.6975   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.2871    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.0240    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -0.3913    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.0892   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.6378    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -0.1192    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    0.3613   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    0.2570   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -1.1515   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    0.4159    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    2.0688    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395   -1.3822   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -0.8507    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -2.6699   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.5637   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.1808   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -0.1999    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.6540   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -1.6582   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    1.3066    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -2.1814   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1513👍, 0💬