Molecule FYI-1006225

A

Molecule Summary:

ID: FYI-1006225
Names:
InChIKey: WHXMKTBCFHIYNQ-UHFFFAOYSA-N
SMILES: CC1CC(=O)NN=C1c2ccc(N/N=C(C#N)\\C#N)cc2

Received at FYIcenter.com on: 2023-12-04

Molecule ID: FYI-1006225 Edit

Molecule Structure InChIKey: WHXMKTBCFHIYNQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1CC(=O)NN=C1c2ccc(N/N=C(C#N)\C#N)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006225
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9121    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    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
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 N   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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  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
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  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  3  0  0  0  0
 20 17  1  0  0  0  0
 21 20  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006225-3D
FYIcenter.com

 33 34  0     1  0  0  0  0  0999 V2000
   -6.7572   -0.6192   -0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.2589   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.4283   -0.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.6216   -0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.4284    0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -2.3850    0.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    2.1273   -0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    1.0234    0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9796    0.9754   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.1091   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.8951    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    0.0835   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441   -0.4183   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    1.3539   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -1.0096    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.5328   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -0.8307    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.4406   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -0.2241    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.4187    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.0764   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    2.0041    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    1.2744   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234    1.6574    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    1.6861    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0710    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.9787    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -2.3926   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    2.2261   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -2.0072    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    2.5270   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.7036    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    1.5605   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  3  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
$$$$

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2023-12-10, 242👍, 0💬