Molecule FYI-1006099

A

Molecule Summary:

ID: FYI-1006099
Names:
InChIKey: XHBTZJZIYCPMSE-UHFFFAOYSA-N
SMILES: CN(c1ncnc2[nH]ccc12)C3CCN(C(=O)CC#N)CC3

Received at FYIcenter.com on: 2023-11-27

Molecule ID: FYI-1006099 Edit

Molecule Structure InChIKey: XHBTZJZIYCPMSE-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(c1ncnc2[nH]ccc12)C3CCN(C(=O)CC#N)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006099
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    9.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    3.5000    0.0000 N   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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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  2  0  0  0  0
 11 10  1  0  0  0  0
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 11  7  2  0  0  0  0
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 20 19  3  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006099-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    4.9733   -1.1442   -0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.4686    0.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.1811   -0.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.7591   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    1.2621    0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.1098    0.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    1.0571   -0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -0.4849    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.4732   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.8047    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.7273    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    0.5061    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.4783   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.4405   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -0.2932    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168    0.5318   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143    1.0314    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    0.1415    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6279    2.3613    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -1.9922    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    1.0367    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.9455    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9318   -2.3906   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -2.2282    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.0674    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    1.4400    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.4799   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.4731   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -0.1165   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    1.8351   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    1.1803    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    2.5912   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3280    1.2764    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741    3.3458    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -3.0285    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2023-12-01, 1040👍, 0💬