Molecule FYI-1002456

A

Molecule Summary:

ID: FYI-1002456
Names:
InChIKey: LOSREJIQKHGNJQ-OKWWDJPNSA-I
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC3OC(n2cnc1c(N)ncnc12)C(O)C3OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C=C/C(=O)[O-]

Received at FYIcenter.com on: 2023-03-27

Molecule ID: FYI-1002456 Edit

Molecule Structure InChIKey: LOSREJIQKHGNJQ-OKWWDJPNSA-I

Molecule Structure SMILES String: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC3OC(n2cnc1c(N)ncnc12)C(O)C3OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C=C/C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1002456
FYIcenter.com

 59 61  0  0  0  0  0  0  0  0999 V2000
   23.7364    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3364    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    1.4000    0.0000 C   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
   26.6737    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9737    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3737    0.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.8861    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8861    3.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4862    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1862    4.7124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.0986    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0986    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3110    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4574    7.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8268    7.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5268    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5900    5.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9191    6.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8559    7.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1349    7.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9886    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9254    4.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4927    3.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1233    3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1865    4.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6191    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2948    4.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3962    9.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4170    8.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7081    9.9986    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3386   10.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9991   11.3679    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   31.0775    9.7075    0.0000 O   0  5  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
   20.6115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    1.4000    0.0000 N   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
   16.9742    1.4000    0.0000 C   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
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4000    0.0000 N   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
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 S   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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   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
    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
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8239    0.0000    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  0  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
 19 15  1  0  0  0  0
 20 18  1  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 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 28 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 17  1  0  0  0  0
 31 16  1  0  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
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 42  1  0  0  0  0
 45 44  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  2  0  0  0  0
 50 48  1  0  0  0  0
 51 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 59 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002456-3D
FYIcenter.com

 96 98  0  0  1  0  0  0  0  0999 V2000
    1.0220   -0.0343   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.0473   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.8261   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    1.4184   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    2.0753   -1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    3.7037   -1.5047 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.6985    3.9485   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    3.1040   -2.2443 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7423    5.3321   -1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    5.4202   -0.9618 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5504    6.8965   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    4.4351    0.1663 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3946    5.0572   -2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    4.8588   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954    4.3768   -2.8856 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6908    2.9494   -3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242    2.4397   -3.4480 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0310    1.5839   -4.6259 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8623    0.5094   -4.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.0187   -6.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8632    0.8352   -6.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981    0.8924   -7.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905   -0.0118   -8.9765 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5268    1.8652   -8.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    2.7788   -7.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163    2.8618   -6.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    1.8320   -5.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740    3.6208   -3.6008 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0744    4.1623   -4.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3255    4.6548   -2.6777 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8694    4.4938   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5873    4.6754   -1.4601 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4096    5.8329   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6384    3.1886   -1.0330 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3053    4.8569   -1.5525 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.7126    1.0750 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6444   -2.0473    1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.7527    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.2119    2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -0.4376    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -0.3164    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107   -1.6879    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147   -1.6285    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209   -2.2154    1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7334   -0.9741   -0.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1769   -0.8251   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8765   -2.0442   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2033   -2.4315   -2.8535 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -3.6346   -3.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1582   -4.1927   -2.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317   -3.9603   -4.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820   -4.9846   -5.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5851   -5.3757   -6.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2182   -6.4198   -7.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0109   -6.8450   -8.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386   -7.8983   -9.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144   -8.3638  -10.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1379   -9.3485  -11.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5513   -7.7406  -11.4295 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5555    0.4441   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.5192    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.0468    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.3587   -2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -1.8518   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.8971   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    1.5590   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.8949    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    4.1307   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387    5.8319   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976    4.8720   -3.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    1.8195   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5543    0.1858   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405   -0.8760   -8.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010   -0.0684   -9.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    3.5476   -7.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831    3.2799   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    4.2086   -5.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5463    5.6778   -3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.1665    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -2.6122    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    0.1421   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    0.2690    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.2598   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -2.2664   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358   -2.2561    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1889   -0.5510   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595   -0.6644    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3790    0.0821   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -2.9234   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9497   -1.8405   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4284   -3.3492   -5.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4817   -5.5746   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8788   -4.7890   -7.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9288   -7.0029   -6.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3005   -6.2846   -9.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3521   -8.4877   -8.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  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 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4  5  1  0  0  0  0
  4 66  1  0  0  0  0
  4 67  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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 68  1  0  0  0  0
 14 69  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 70  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 71  1  0  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 72  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 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 75  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 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  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 81  1  0  0  0  0
 41 42  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 43  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  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 86  1  0  0  0  0
 46 47  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 47 48  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  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  2  0  0  0  0
 51 91  1  0  0  0  0
 52 53  1  0  0  0  0
 52 92  1  0  0  0  0
 53 54  2  0  0  0  0
 53 93  1  0  0  0  0
 54 55  1  0  0  0  0
 54 94  1  0  0  0  0
 55 56  2  0  0  0  0
 55 95  1  0  0  0  0
 56 57  1  0  0  0  0
 56 96  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 2299👍, 0💬