Molecule FYI-1005510

A

Molecule Summary:

ID: FYI-1005510
Names:
InChIKey: GWBBFXWEJPCIIJ-UHFFFAOYSA-J
SMILES: Nc1ncnc2c1ncn2C4CC(OCc3ccccc3N(=O)=O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O4

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005510 Edit

Molecule Structure InChIKey: GWBBFXWEJPCIIJ-UHFFFAOYSA-J

Molecule Structure SMILES String: Nc1ncnc2c1ncn2C4CC(OCc3ccccc3N(=O)=O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005510
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
   16.4708    1.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1014    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6688    0.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3626    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1646    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3110    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    6.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    7.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    9.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    9.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    8.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573   11.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    9.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    7.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.5597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    1.3473    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.8721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.4473    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9597    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5124    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    2.6903    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 16  1  0  0  0  0
 25 13  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  2  0  0  0  0
 38 31  2  0  0  0  0
 39 28  2  0  0  0  0
 40 25  1  0  0  0  0
 40 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005510-3D
FYIcenter.com

 57 60  0  0  1  0  0  0  0  0999 V2000
    0.3160   -2.3128   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.7039    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -3.4117    1.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -3.8227    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.6010    1.7087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.8580    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -2.3709   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -1.6281   -1.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -1.6731   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -2.4359   -0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161   -2.8928    0.0467 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0315   -2.3119    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   -2.3980    0.8309 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9704   -3.7282    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -3.8059    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7671   -5.2475    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -6.1057   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694   -7.4624    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839   -7.9895    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5919   -7.1595    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875   -5.7889    2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448   -4.9695    3.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173   -4.0102    3.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0457   -5.3439    4.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -2.0089   -0.6347 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4503   -2.3758   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3231   -1.8292   -2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706   -0.1016   -2.9855 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.8809   -0.1335   -2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5139   -0.0362   -2.0482 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2182    1.6260   -3.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    2.1231   -4.6801 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.3675    1.7931   -4.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536    3.5888   -4.2787 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5232    2.6202   -6.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2327    1.8193   -7.5557 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    2.6540   -8.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305    1.7830   -7.2598 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6239    0.4198   -7.6261 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1222   -2.6452   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -2.1969    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.5403   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -4.3984    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -1.1934   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -3.9840    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -2.8689    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -1.2632    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1008   -1.6847    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8601   -3.1315    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7609   -3.5143   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374   -5.7092   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046   -8.1002   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6208   -9.0467    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9911   -7.5708    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899   -0.9347   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4452   -3.4612   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317   -2.0918   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  2  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 2373👍, 0💬