Molecule FYI-1012979

A

Molecule Summary:

ID: FYI-1012979
Names:
InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N
SMILES: Nc1nccc2c1ncn2[C@@H]3C=C(CO)[C@@H](O)[C@H]3O

Received at FYIcenter.com on: 2024-11-04

Molecule ID: FYI-1012979 Edit

Molecule Structure InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N

Molecule Structure SMILES String: Nc1nccc2c1ncn2[C@@H]3C=C(CO)[C@@H](O)[C@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012979
FYIcenter.com

 19 21  0  0  1  0  0  0  0  0999 V2000
    6.3003    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2371    6.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065    5.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698    1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    2.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085    4.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  6  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012979-3D
FYIcenter.com

 33 35  0     1  0  0  0  0  0999 V2000
    2.1588    2.4684    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.8154    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278   -2.2218   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0122    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -1.6343    0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    0.5009   -0.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -1.6134    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    0.7659   -0.3093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7551    1.1009    0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9665    0.1553    0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9441   -0.2839   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.0244   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.3867   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.0376   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -1.2018    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -0.6567    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    1.5072   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.5781    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.4901   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    1.6879   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    0.9889    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -0.7140    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.2240   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.4244   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -1.3229   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -1.7263    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5729   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    0.1593    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    2.3245   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    2.3184   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -2.6713   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -1.5390    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -2.4224    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 695👍, 0💬