Molecule FYI-1003029

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A

Molecule Summary:

ID: FYI-1003029
Names:
InChIKey: CXKHAMLZTOTHKX-AATRIKPKSA-N
SMILES: C=Cc1nc(S/C=C/C(C)CN)nc(N)c1C

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

Molecule ID: FYI-1003029 Edit

Molecule Structure InChIKey: CXKHAMLZTOTHKX-AATRIKPKSA-N

Molecule Structure SMILES String: C=Cc1nc(S/C=C/C(C)CN)nc(N)c1C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003029
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
   10.9120    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003029-3D
FYIcenter.com

 35 35  0  0  1  0  0  0  0  0999 V2000
    1.1522    0.8474    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.0771   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    0.1033   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    0.9846   -2.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    1.0464   -3.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    2.0979   -4.8021 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.5514   -4.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.6146   -5.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644    5.9362   -5.0636 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2747    6.2489   -6.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    7.1024   -4.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    6.9333   -3.6746 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    0.3066   -3.7107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -0.5672   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -1.2847   -3.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -0.7282   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -1.7115   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.7746    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    1.5638   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.6104    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    3.5937   -3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    4.5606   -6.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    5.8650   -4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    6.3696   -7.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4513   -6.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    7.1794   -6.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    7.2064   -5.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    8.0423   -4.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    6.0751   -3.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    7.6941   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -1.0294   -3.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -2.2853   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -2.3208   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -2.4105   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.1876    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2574👍, 0💬