Molecule FYI-1007513

A

Molecule Summary:

ID: FYI-1007513
Names:
InChIKey: DPXFYHJZEYETNM-GFCCVEGCSA-N
SMILES: NC1=C[C@@H](OCP(=O)(O)O)C(N)=c2c1cc3c(N)cccc23

Received at FYIcenter.com on: 2024-02-27

Molecule ID: FYI-1007513 Edit

Molecule Structure InChIKey: DPXFYHJZEYETNM-GFCCVEGCSA-N

Molecule Structure SMILES String: NC1=C[C@@H](OCP(=O)(O)O)C(N)=c2c1cc3c(N)cccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007513
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    6.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    7.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    1.2789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007513-3D
FYIcenter.com

 38 40  0  0  1  0  0  0  0  0999 V2000
    6.9178    1.5753    1.7901 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    1.4205    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    0.6663   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    0.7555   -1.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8863   -0.4178   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.3205   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -1.8538   -2.6675 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.1078   -2.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.8220   -4.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -3.3033   -2.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    1.9460   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    2.8194   -2.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    2.2086    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    1.9737    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    1.8767    2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.5471    2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.8520    3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.7464    4.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.0076    2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.0315    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.8380    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    1.6053    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    2.5279    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.5751    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.1394   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    0.8943   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.2646   -3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    0.5778   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.5867   -4.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -3.0133   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    2.5463   -2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    2.9416   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.5570    3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    1.6027    4.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.4732    5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7172    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.7719    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    0.7832   -0.7589 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 14  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 11  1  0  0  0  0
  4 26  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  3  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

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