Molecule FYI-1004152

A

Molecule Summary:

ID: FYI-1004152
Names:
InChIKey: MEJAFWXKUKMUIR-WIUYAKJJSA-N
SMILES: O=C(O)/C=C/C(=O)O.CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn2cnc1c(N)ncnc12)Oc3ccccc3

Received at FYIcenter.com on: 2023-08-18

Molecule ID: FYI-1004152 Edit

Molecule Structure InChIKey: MEJAFWXKUKMUIR-WIUYAKJJSA-N

Molecule Structure SMILES String: O=C(O)/C=C/C(=O)O.CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn2cnc1c(N)ncnc12)Oc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004152
FYIcenter.com

 41 42  0  0  1  0  0  0  0  0999 V2000
   13.3380    9.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379    8.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6166    8.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7591    6.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590    5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    4.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8014    4.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800    3.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    3.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    5.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    3.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    4.6149    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    5.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9935    6.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    8.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    8.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8229    9.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797   10.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5523   11.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950   12.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163   12.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131   13.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   14.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   12.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   11.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   10.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   11.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384    2.2786    0.0000 C   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  2  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
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  6  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 28  1  0  0  0  0
 34 25  1  0  0  0  0
 35 18  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 41 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004152-3D
FYIcenter.com

 74 75  0  0  1  0  0  0  0  0999 V2000
    2.5018   -0.3622    1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.0244    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.0264    0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.5539   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    0.6195   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    1.1473   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.4841   -2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    1.2265   -1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5362    4.4705    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9316    5.4027   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    5.8058   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7764    4.7146   -1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    4.6541   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273    5.2081   -1.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978    3.8750   -3.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7967    4.8605   -4.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1756    3.2229   -3.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599    2.2735   -5.3812 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.6297    1.0481   -4.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    2.4871   -5.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354    3.7649   -5.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378    4.5833   -6.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9962    6.0350   -6.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    4.3664   -8.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744    4.2176   -8.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    4.3908   -7.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    4.3269   -8.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    3.9032   -9.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    3.5765  -10.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    3.7711  -10.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    3.0637  -11.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731    2.9194  -11.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    3.3029  -10.6880 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    3.7817   -9.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446    1.3507   -6.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222    0.8253   -7.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    1.3500   -7.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    0.8028   -8.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -0.2795   -8.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552   -0.8325   -9.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626   -0.3049   -8.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    0.3473   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    0.8877   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.2838    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238    0.9453   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6838    4.9490    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1241    3.5464    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4853    4.1753    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3191    6.3124   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0542    4.9314   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5863    6.3183    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6836    6.4744   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664    3.0961   -3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428    5.6553   -4.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    4.3649   -5.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7682    5.3440   -4.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    3.9632   -3.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783    2.5202   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    1.6061   -5.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    4.4916   -6.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155    6.1981   -6.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032    6.7435   -6.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3875    6.2818   -5.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137    3.5065   -8.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    5.2138   -8.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    4.5501   -6.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    4.4442   -9.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    3.9086  -11.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    2.4228  -12.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    2.2587   -7.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    1.2929   -8.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -0.6619   -9.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925   -1.6977   -9.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1201   -0.8049   -8.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 13  1  0  0  0  0
 15 53  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 69  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 37 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 71  1  0  0  0  0
 39 40  2  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 1904👍, 0💬