Molecule FYI-1006453

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A

Molecule Summary:

ID: FYI-1006453
Names:
InChIKey: HCNLNZIXLLSPBP-UHFFFAOYSA-N
SMILES: O=c3nc(N1CCNCC1)c2cccnc2[nH]3

Received at FYIcenter.com on: 2023-12-21

Molecule ID: FYI-1006453 Edit

Molecule Structure InChIKey: HCNLNZIXLLSPBP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c3nc(N1CCNCC1)c2cccnc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006453
FYIcenter.com

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    2.4249    2.1000    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
  8 13  2  0  0  0  0
 11 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006453-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -2.2938    3.2182   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.5878   -0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -0.3472    0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    1.9074   -0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.9752    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -1.3573    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.5005   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.7369    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -0.5691   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -0.3393    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    0.7160   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -0.5033    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.3301    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -1.8040    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    2.0909   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -2.8780    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -2.6048    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    1.4777   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    0.2529   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.6532    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.7363    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.5684   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.5475   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -0.1530    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -1.3272    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -1.0944    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.0058    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    1.0946    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -3.8990    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -3.4081    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  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 10  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
$$$$

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2023-12-31, 638👍, 0💬