Molecule FYI-1012496

A

Molecule Summary:

ID: FYI-1012496
Names:
InChIKey: RNBQWEYUXCFGNC-UHFFFAOYSA-N
SMILES: NC2=CNCc3[nH]c1cc5OCc4nncoc(nc1c23)n45

Received at FYIcenter.com on: 2024-09-12

Molecule ID: FYI-1012496 Edit

Molecule Structure InChIKey: RNBQWEYUXCFGNC-UHFFFAOYSA-N

Molecule Structure SMILES String: NC2=CNCc3[nH]c1cc5OCc4nncoc(nc1c23)n45

Download SDF Download SVG Structure in 2D SDF:

FYI-1012496
FYIcenter.com

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1126    6.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    7.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    8.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    4.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    2.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    9.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    9.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    4.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    6.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    9.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    3.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    5.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 21  2  0  0  0  0
 11 13  2  0  0  0  0
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 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012496-3D
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.6146   -1.1532    0.9356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -1.0306    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    0.2057    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.4906    0.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -0.5787    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383   -1.9003    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -3.0228   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -4.0155   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -5.2113   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -5.8567   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -5.4631   -2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -6.2119   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -7.1187   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -8.1588   -0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -8.7819    0.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -8.0321    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -6.6678    1.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -5.8467    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -4.5671    1.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -3.6338    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -2.1901    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -6.5180   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.2958    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -1.9242    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    1.1130    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.3856    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -0.5743    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -0.3909   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -3.0790   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -5.7709   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -6.7326   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -5.5335   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -8.5328    2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2024-10-14, 1242👍, 0💬