Molecule FYI-1005776

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A

Molecule Summary:

ID: FYI-1005776
Names:
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
SMILES: CC(C)c2cc(N1CC[C@@H](N)C1)nc(N)n2

Received at FYIcenter.com on: 2023-11-14

Molecule ID: FYI-1005776 Edit

Molecule Structure InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N

Molecule Structure SMILES String: CC(C)c2cc(N1CC[C@@H](N)C1)nc(N)n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005776
FYIcenter.com

 16 17  0  0  1  0  0  0  0  0999 V2000
    9.6702    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    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  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005776-3D
FYIcenter.com

 35 36  0     1  0  0  0  0  0999 V2000
    1.5836    0.2078   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.3298    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -1.5023    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.9246    0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -3.1679    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.1765   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5219    1.5134    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.7179   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.6015   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -0.1843   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    0.8092   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.3758   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    1.3769   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -1.7973    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    1.2996    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.2634   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    0.2904   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    2.3582   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    1.5000    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.5245   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.1571    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    2.2199    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    2.0388   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.3075   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -1.2235   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    1.8679   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    2.3874   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    0.3358    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    2.0901    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    1.4207    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.2980   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    1.3585   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    2.0538   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -3.4393    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -3.8613    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2966👍, 0💬