Molecule FYI-1004175

A

Molecule Summary:

ID: FYI-1004175
Names:
InChIKey: AFYJBWIAACOWAS-NOAUXYJWSA-N
SMILES: CO/N=C(C(=O)N[C@@H]4C(OCOCC=C2OC1CC(=O)N1C2C(=O)O)N5C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]45)/c6csc(N)n6

Received at FYIcenter.com on: 2023-08-20

Molecule ID: FYI-1004175 Edit

Molecule Structure InChIKey: AFYJBWIAACOWAS-NOAUXYJWSA-N

Molecule Structure SMILES String: CO/N=C(C(=O)N[C@@H]4C(OCOCC=C2OC1CC(=O)N1C2C(=O)O)N5C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]45)/c6csc(N)n6

Download SDF Download SVG Structure in 2D SDF:

FYI-1004175
FYIcenter.com

 51 56  0  0  1  0  0  0  0  0999 V2000
   18.2588    5.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0464    6.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0464    7.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8340    8.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6216    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6216    6.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4090    8.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1444    9.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444    9.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   10.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   10.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   11.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   11.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   13.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   12.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   12.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   11.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   11.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   10.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    9.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    8.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    9.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4821    6.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920    5.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    7.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    5.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645    3.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121    3.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5222    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    3.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    2.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    1.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966    5.2150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8343    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8340   10.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9666   10.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5340   12.1740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1340   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   13.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7014   10.8426    0.0000 N   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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  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  2  3  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26  9  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 27  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 40  1  0  0  0  0
 41 34  1  0  0  0  0
 42 41  1  0  0  0  0
 43 31  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  1  0  0  0
 45  8  1  0  0  0  0
 45 26  1  0  0  0  0
 46  4  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 51 46  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004175-3D
FYIcenter.com

 80 85  0  0  1  0  0  0  0  0999 V2000
   -0.6609   -0.4527    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -0.5189   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    0.3045    0.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.3365    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -0.4220   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.5244   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -0.9391   -1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -1.6925   -2.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523   -2.7099   -1.6187 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2308   -3.0433   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -3.7124    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -4.8698   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -5.8668   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -7.1000   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -7.6478   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -9.0909   -1.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -9.4231   -0.7870 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3329  -10.4939   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -9.1467   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -8.7227    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -8.5633   -1.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -7.3023   -1.6092 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7536   -6.1419   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -6.2547   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   -4.9541   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   -1.8208   -2.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680   -1.5225   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565   -2.6907   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -2.6257   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -3.8676   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0657   -0.2554   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    0.1966   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    1.3262    0.1269 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    1.7994    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9066    1.7590   -0.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1752    2.2030   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1197    2.2391   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5063    2.7185    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7560    3.1614    1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260    2.7246    2.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831    2.2422    1.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4064    2.2668    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539    0.9220   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116    0.7372   -2.5358 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887   -1.0166   -2.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6460    1.1587    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    2.2579    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.9917    2.3438 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402    1.7897    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    1.8071    1.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.8783    0.9349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.9663   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    0.5875    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -0.9525    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -0.5834   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -2.1535   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -3.6217   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -3.0467    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -3.9804    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -6.1290    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -5.4984   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576   -7.7430   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -9.2325    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512  -11.2357    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088  -10.9566   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -7.3857   -2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -4.9902   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080   -3.7263   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    0.7049   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1663   -0.6092   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2627    3.0805    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8487    2.6435    3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337    1.2578    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687    2.9254    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    1.3255   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    1.7219   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -1.2949   -3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    2.6714    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967    2.4420    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227    1.0174    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  8 56  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 15  2  3  0  0  0
 14 62  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 63  1  0  0  0  0
 18 19  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 66  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 68  1  0  0  0  0
 31 32  1  0  0  0  0
 31 43  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 41  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
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 71  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 43 44  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 44 45  1  0  0  0  0
 45 77  1  6  0  0  0
 46 47  2  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 78  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 79  1  0  0  0  0
 50 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2636👍, 0💬