Molecule FYI-1016100

A

Molecule Summary:

ID: FYI-1016100
Names:
InChIKey: XCAQHWQRKUEFKS-UHFFFAOYSA-N
SMILES: NNc2c(C(N)=O)c1c(N)ncnc1n2C3OC(CO)C(O)C3O

Received at FYIcenter.com on: 2025-11-16

Molecule ID: FYI-1016100 Edit

Molecule Structure InChIKey: XCAQHWQRKUEFKS-UHFFFAOYSA-N

Molecule Structure SMILES String: NNc2c(C(N)=O)c1c(N)ncnc1n2C3OC(CO)C(O)C3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016100
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    8.1332    5.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3131    2.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8516    4.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    6.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    4.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    7.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    2.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    1.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    7.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    3.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    7.9147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    4.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    4.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331    5.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    5.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    3.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034    2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946    4.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366    6.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296    6.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461    0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    8.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0700    5.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758    6.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    8.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    5.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    8.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    8.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 23  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016100-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
   -2.1820    0.1994    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    2.7979   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402    0.8077   -1.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -1.5531    1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.6585    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.5621    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.5768    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.7263   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -3.2461   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    3.1796    0.7608 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -2.5171   -0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.0316   -1.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    1.1479    0.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0106    1.5377   -0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0201    0.4226   -1.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3986    0.0726    0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9536   -1.3322    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.2418    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -0.7691    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -0.9403   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.3376    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -2.2382   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.6807    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -2.9320   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.9936    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.6347   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -0.4246   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.7935    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -2.1016    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.4580   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.4605   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    0.0499   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    3.1494    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388   -1.4389    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -3.7615   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    3.2967    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.1203    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -1.7868   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -3.4709   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    1.0547   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.2751   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 23  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
$$$$

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