Molecule FYI-1003996

A

Molecule Summary:

ID: FYI-1003996
Names:
InChIKey: ZECHXOJUMMNJEJ-UHFFFAOYSA-N
SMILES: COC(=O)CSc3nnc(c2ccc1nc(C)ccc1c2)o3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003996 Edit

Molecule Structure InChIKey: ZECHXOJUMMNJEJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CSc3nnc(c2ccc1nc(C)ccc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003996
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   15.8090    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    2.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    3.9183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.8260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    1.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2015    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  2  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  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20 19  2  0  0  0  0
 20  4  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003996-3D
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.9028   -3.8021    4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -3.0019    3.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -1.8186    4.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166   -1.4799    5.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -1.0247    3.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465    0.7630    4.0883 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    1.0156    3.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    0.3469    2.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    0.8632    1.7194 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    1.8093    2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724    2.6770    2.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607    3.5974    3.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6059    4.4079    3.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891    4.3379    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6740    5.1313    2.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6197    5.0465    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8239    5.9309    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5101    4.1823    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    3.3622    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4030    3.4220    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    2.6010    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401    1.9678    3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -4.6991    3.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -4.1092    5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437   -3.2572    4.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.3372    4.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -1.2354    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7263    3.6982    4.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7334    5.1134    4.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7671    6.5356    2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944    6.6087    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7337    5.3238    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    4.1410    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2927    2.6793   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1364    1.8917    0.8366 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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2688👍, 0💬