Molecule FYI-1015774

A

Molecule Summary:

ID: FYI-1015774
Names:
InChIKey: PWTVXZXXMKFQKZ-MNOVXSKESA-N
SMILES: CC4(C)CN(c1nc(N)nc2c1ncn2[C@H]3C=C[C@@H](CO)C3)C4

Received at FYIcenter.com on: 2025-10-10

Molecule ID: FYI-1015774 Edit

Molecule Structure InChIKey: PWTVXZXXMKFQKZ-MNOVXSKESA-N

Molecule Structure SMILES String: CC4(C)CN(c1nc(N)nc2c1ncn2[C@H]3C=C[C@@H](CO)C3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1015774
FYIcenter.com

 23 26  0  0  1  0  0  0  0  0999 V2000
   13.8613    4.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691    4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604    3.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673    3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    2.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    4.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    5.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2919    5.8614    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  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  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
 14 10  1  0  0  0  0
 15 14  1  1  0  0  0
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 17 20  1  1  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015774-3D
FYIcenter.com

 45 48  0     1  0  0  0  0  0999 V2000
   -6.5404   -1.1774    0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -0.2605    0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    1.3815   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -1.7827   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.8935    0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.0363   -0.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -3.3051   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.1062    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -1.1238    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    0.9525    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    0.1608   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.3408    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -0.5119   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    1.5774   -0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4098    0.8373    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    0.3776    0.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8631    0.5339   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.1948   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    1.0383   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    0.3828   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1726   -0.9883    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    2.3720    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.9633   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2460   -4.0457   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
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  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  4 23  1  0  0  0  0
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  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
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  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
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 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-10-14, 645👍, 0💬