Molecule FYI-1003025

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A

Molecule Summary:

ID: FYI-1003025
Names:
InChIKey: LPCCTSWWPFODJQ-FNORWQNLSA-N
SMILES: CC(C)(C)c1cc(N)nc(S/C=C/CCN)n1

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

Molecule ID: FYI-1003025 Edit

Molecule Structure InChIKey: LPCCTSWWPFODJQ-FNORWQNLSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(N)nc(S/C=C/CCN)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003025
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   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
    1.0249    1.4000    0.0000 C   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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  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
 17 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003025-3D
FYIcenter.com

 37 37  0  0  0  0  0  0  0  0999 V2000
    1.0951    0.2366    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.0455   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.3855    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -1.5703   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.7179   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    2.0981   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    2.7088   -2.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    4.0961   -2.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    2.0306   -3.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.6956   -3.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -0.2428   -4.9244 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -0.2641   -4.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   -0.8485   -5.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374   -0.9575   -5.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377   -0.2831   -6.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906   -0.4272   -6.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.0102   -2.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.3152    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.0597   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    1.2997    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -0.1872    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    1.4455    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.2279    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.1063    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.8386   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -1.9512   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.6904   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    4.4573   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    4.3333   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    0.1915   -3.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -1.3125   -6.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998   -2.0225   -5.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -0.5224   -4.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    0.7812   -6.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7012   -0.7346   -7.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8289    0.0414   -5.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    0.0530   -7.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1327👍, 0💬