Molecule FYI-1004030

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A

Molecule Summary:

ID: FYI-1004030
Names:
InChIKey: XEUMIWURCLCOPI-UHFFFAOYSA-N
SMILES: Fc3cccc(CSc2nnc(c1ccncc1)o2)c3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004030 Edit

Molecule Structure InChIKey: XEUMIWURCLCOPI-UHFFFAOYSA-N

Molecule Structure SMILES String: Fc3cccc(CSc2nnc(c1ccncc1)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004030
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.8967    9.7204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6204    0.0000 C   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  1  0  0  0  0
  8  7  2  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
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004030-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -1.1822    1.7492   -0.0538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230   -0.8072    1.9275 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.4959   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    2.2452    0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.7259    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -2.0484   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -0.2344   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.0120   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -0.4203    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.2565   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.0714    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.9397    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -0.6283    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958   -0.4646   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.6680    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -0.6505   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -1.4181   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.2794    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -2.3566   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297   -0.7351    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -0.5509    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.4319   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.4047    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -0.1120   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885   -0.4816   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9125   -0.8125   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -1.7570   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    1.3128    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -3.4157   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -0.5100    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2586👍, 0💬