Molecule FYI-1006208

A

Molecule Summary:

ID: FYI-1006208
Names:
InChIKey: DIVIHDRGKAUJHM-JSQJYGDRSA-N
SMILES: CC(=O)NC(CSC3OC(n2cnc1c(N)ncnc12)[C@@H](O)C3O)C(=O)NCC(=O)NC(Cc4c[nH]cn4)C(=O)O

Received at FYIcenter.com on: 2023-12-02

Molecule ID: FYI-1006208 Edit

Molecule Structure InChIKey: DIVIHDRGKAUJHM-JSQJYGDRSA-N

Molecule Structure SMILES String: CC(=O)NC(CSC3OC(n2cnc1c(N)ncnc12)[C@@H](O)C3O)C(=O)NCC(=O)NC(Cc4c[nH]cn4)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006208
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   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
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6157    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    5.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    8.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727    8.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   10.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   10.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   10.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   12.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473   13.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   12.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590   13.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   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 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  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 25 26  1  6  0  0  0
 27 25  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 31  1  0  0  0  0
 37 36  1  0  0  0  0
 38 18  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006208-3D
FYIcenter.com

 69 72  0  0  1  0  0  0  0  0999 V2000
    1.1413   -0.2525   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.0633   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.0427   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.2308   -0.4735 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.2333   -0.4837 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4232   -1.0615    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402   -0.8236    0.8042 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -1.0203    2.5441 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2998    0.0536    3.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580    0.3586    4.3166 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8073    0.3430    5.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259    1.3831    6.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    1.0406    7.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -0.2852    7.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   -1.2227    8.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -0.9431    9.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -2.4660    7.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449   -2.7570    6.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120   -1.9533    5.7712 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187   -0.7239    6.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5454   -0.5973    4.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6134   -1.7821    4.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001   -0.9740    2.6224 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8553    0.0845    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -2.5805   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -3.6206   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -2.5548   -2.4641 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -3.7773   -3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -4.5285   -3.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -3.9644   -3.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -5.8648   -3.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -6.7657   -4.3277 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0579   -6.3959   -5.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -6.4930   -6.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -5.5505   -7.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -6.1487   -8.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -7.4076   -8.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -7.6440   -7.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -8.2068   -4.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -8.4791   -3.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -9.1744   -4.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.6150   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.1426    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -0.3486   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.1225   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -0.4150   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -1.9332    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -0.1785    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753   -1.9603    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    1.3872    4.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    2.3596    6.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    0.0447    9.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -1.5836   10.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -3.7735    6.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -0.0680    4.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104   -2.1369    4.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554   -1.9250    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    0.2786    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772   -1.8133   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808   -4.4217   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039   -3.4931   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411   -6.3216   -3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -6.6917   -3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -5.3814   -5.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -7.0501   -5.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -4.5392   -6.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378   -5.7380   -8.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -8.0965   -9.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -8.8694   -4.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  1  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 37 68  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-10, 1759👍, 0💬