Molecule FYI-1014115

A

Molecule Summary:

ID: FYI-1014115
Names:
InChIKey: HJRJHKRSUDUZAH-HDRQGHTBSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCO

Received at FYIcenter.com on: 2025-03-03

Molecule ID: FYI-1014115 Edit

Molecule Structure InChIKey: HJRJHKRSUDUZAH-HDRQGHTBSA-N

Molecule Structure SMILES String: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1014115
FYIcenter.com

 56 58  0  0  1  0  0  0  0  0999 V2000
   21.3115    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9115    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5488    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9488    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4613    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4613    3.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0613    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7613    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6737    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6737    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8861    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0325    7.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4019    7.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9714    9.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2714   10.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2082   11.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4871   10.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7661   11.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9124   12.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8987   10.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7523    9.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4734    8.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3408    9.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1019    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4943    6.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1652    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4562    4.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7877    3.9286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.3551    2.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1192    3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2203    5.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
 27 18  1  0  0  0  0
 28 17  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 31  1  6  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  1  0  0  0
 38 36  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014115-3D
FYIcenter.com

102104  0  0  1  0  0  0  0  0999 V2000
    6.2003  -14.7704   -2.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945  -13.5978   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402  -14.2984   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879  -12.8040   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780  -11.6533   -0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675  -10.7143   -0.1091 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.6583  -10.0126    0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889  -12.0127    0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -9.7754    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3356  -10.7886    0.8164 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.7806  -10.5132   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0338   -9.6182    1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143  -11.8019    1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194  -12.8409    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6434  -13.7197    2.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3230  -14.8055    3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7779  -16.0582    2.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6207  -16.8488    2.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989  -16.4886    2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135  -17.3966    1.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563  -18.4253    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206  -19.6767    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8627  -20.1005    0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1715  -20.5093    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3954  -20.0829    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -18.8928    1.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687  -18.1188    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7052  -15.6523    1.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0538  -15.4060    1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0730  -14.3459    0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9440  -13.5426    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2965  -14.5192   -1.3715 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3698  -13.7017   -2.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7850  -13.8771   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6490  -15.4957   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648  -12.6803   -3.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552  -13.4479   -3.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648  -11.3475   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856  -10.3747   -3.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581  -11.3619   -1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148  -10.1759   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157  -10.5320    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -9.2761    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -9.0344    2.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -8.4486    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -7.1442    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -6.0335    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -5.8466   -1.0832 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -4.4465   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -3.3088   -0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -4.8001   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569   -3.6981    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -3.4192    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -2.3462    2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -0.9871    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -0.0507    2.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054  -15.4221   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477  -14.4076   -3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211  -15.3975   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614  -14.9641   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579  -14.9182   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408  -13.6346   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510  -12.4662   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667  -13.4688   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664  -12.0181    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -9.0427    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800  -13.4255    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972  -12.4305    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4592  -13.1320    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2922  -16.6232    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9570  -15.5594    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962  -19.6155    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990  -21.1069    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2023  -20.7961    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7749  -16.4089    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0482  -14.7917    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838  -14.5950    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3859  -14.3206   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916  -15.0002   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521  -12.3505   -3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745  -13.4654   -3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421  -11.8094   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -9.5398   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -9.6248   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851  -11.1582    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747  -11.1069    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -8.6617   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -7.2087    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -6.9239    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -6.2496    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -5.0871    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -4.9606   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -5.7344    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -2.7877   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -3.9958    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -4.3463    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -3.1078    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -2.6779    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920   -2.2335    3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.6095    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -1.0370    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.0718    3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4  5  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 65  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 66  1  0  0  0  0
 13 14  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 14  1  0  0  0  0
 15 69  1  1  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 70  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 71  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 75  1  6  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 30 77  1  6  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
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 80  1  6  0  0  0
 37 81  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 82  1  0  0  0  0
 41 42  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 43  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 87  1  0  0  0  0
 46 47  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 47 48  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 92  1  0  0  0  0
 51 93  1  0  0  0  0
 52 53  1  0  0  0  0
 52 94  1  0  0  0  0
 52 95  1  0  0  0  0
 53 54  1  0  0  0  0
 53 96  1  0  0  0  0
 53 97  1  0  0  0  0
 54 55  1  0  0  0  0
 54 98  1  0  0  0  0
 54 99  1  0  0  0  0
 55 56  1  0  0  0  0
 55100  1  0  0  0  0
 55101  1  0  0  0  0
 56102  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1082👍, 0💬