Molecule FYI-1003217

A

Molecule Summary:

ID: FYI-1003217
Names:
InChIKey: IKKXOSBHLYMWAE-QRPMWFLTSA-N
SMILES: C#C[C@]3(CO)O[C@@H](n2cnc1c(N)nc(F)nc12)C[C@@H]3O

Received at FYIcenter.com on: 2023-05-25

Molecule ID: FYI-1003217 Edit

Molecule Structure InChIKey: IKKXOSBHLYMWAE-QRPMWFLTSA-N

Molecule Structure SMILES String: C#C[C@]3(CO)O[C@@H](n2cnc1c(N)nc(F)nc12)C[C@@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003217
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
   10.4681    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991    5.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    4.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    6.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    5.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    6.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    3.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    2.8307    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  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  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 11  1  6  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003217-3D
FYIcenter.com

 33 35  0     1  0  0  0  0  0999 V2000
   -4.0824   -2.7014   -0.0062 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.1222    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -0.3945   -2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    1.4430   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.2750    0.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    2.1046    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.4342    0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -0.4416   -0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    1.9252   -0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.1462    0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5469    0.0713   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7422   -0.5517    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3568   -0.8630   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    1.4422    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.1646    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -1.0063    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    1.6437    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    0.9852    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    0.8142   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -1.9430    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.4726    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    1.0552   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -1.4717    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -0.7239   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -1.9075   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    1.5255    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.3278    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -0.4924   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    2.2551    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.4920   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -2.7741    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    2.8634   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    1.7750   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  3  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1427👍, 0💬