Molecule FYI-1005954

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A

Molecule Summary:

ID: FYI-1005954
Names:
InChIKey: CPWCCIJQANDZQE-UHFFFAOYSA-N
SMILES: c3ccc(Cc2cn(CCCc1c[nH]cn1)nn2)cc3

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1005954 Edit

Molecule Structure InChIKey: CPWCCIJQANDZQE-UHFFFAOYSA-N

Molecule Structure SMILES String: c3ccc(Cc2cn(CCCc1c[nH]cn1)nn2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005954
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.1424    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8889    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4965    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    4.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    2.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    2.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 18  6  1  0  0  0  0
 19  4  1  0  0  0  0
 20 19  2  0  0  0  0
 20  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005954-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
    1.0224    2.1065    0.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    3.1920   -0.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.7899   -0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    3.0825   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -2.6885    0.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.4850   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.9318    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    0.1444   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.0373   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    1.9130    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    1.2737    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.4863    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    0.1397    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -1.6111    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.0181   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -0.9622    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -2.7691    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.2777   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.2217    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -2.3795   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.4211   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    2.2554   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    2.8929    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    1.2183    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    0.2464   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.0784   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.3497    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    1.5193    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    2.2322    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.6510   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -1.3045   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.8327   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.8548    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -3.5024    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -1.4006   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -3.0799    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -3.3603   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1316👍, 0💬