Molecule FYI-1014093

A

Molecule Summary:

ID: FYI-1014093
Names:
InChIKey: XHRGIRCGLSMHEM-UHFFFAOYSA-N
SMILES: Cc4nc(Nc2nc1ccccc1[nH]2)nc(c3ccccc3O)n4

Received at FYIcenter.com on: 2025-02-27

Molecule ID: FYI-1014093 Edit

Molecule Structure InChIKey: XHRGIRCGLSMHEM-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4nc(Nc2nc1ccccc1[nH]2)nc(c3ccccc3O)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014093
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   10.3779    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    6.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014093-3D
FYIcenter.com

 38 41  0     0  0  0  0  0  0999 V2000
    1.8697    1.4318    1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.4840    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.9109    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    0.2972   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.5711   -0.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -2.9621    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.6210   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -0.4028   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.6970   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.0149   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528   -0.2956   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    1.9880   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    0.7381   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.8088   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -0.5545   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    0.9969   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    2.1198   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.6915    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    1.0316   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -2.7907    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    2.9385    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    2.2787   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    3.2322   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -4.0251    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.4548    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -1.1685    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.8984    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    2.8667   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1638    1.1290   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    3.1115   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    0.3035   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    3.6914    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    2.5078   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    4.2032   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -3.8759   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -4.8659   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.2827    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.2122    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1256👍, 0💬