Molecule FYI-1003620

A

Molecule Summary:

ID: FYI-1003620
Names:
InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES: C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003620 Edit

Molecule Structure InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N

Molecule Structure SMILES String: C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003620
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
   10.6604    2.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604    3.5802    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   11.8728    4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2976    4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2976    5.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7225    4.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101    2.1802    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4478    4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565    4.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    4.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502    0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294    1.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 26 11  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003620-3D
FYIcenter.com

 49 51  0  0  1  0  0  0  0  0999 V2000
    5.0560    4.2698    5.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235    4.4063    6.1556 S   0  3  1  0  0  0  0  0  0  0  0  0
    6.9819    2.6283    5.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2455    2.3087    6.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    0.8251    6.7524 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7984    0.6179    7.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248    0.3074    5.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -0.0960    5.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.3351    4.4457 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6905    5.0426    4.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    6.3973    4.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1555    7.3956    5.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    8.4314    5.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7128    8.8405    6.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    8.0533    7.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.7501    8.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930   10.0496    8.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854   11.2553    8.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3064   11.3437    9.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8674   12.3880    7.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301   12.3048    6.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   11.2197    5.9258 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   10.1215    6.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    7.8719    4.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7198    8.8706    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    6.9521    3.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5704    7.7795    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    3.6703    5.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    3.8074    4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    5.2654    4.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    2.4091    4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    2.0464    6.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    2.6095    7.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794    2.9163    6.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    0.2064    7.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    1.1166    7.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   -0.3485    7.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7785    4.3136    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    5.1275    5.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    6.3074    3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    9.2936    4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532    6.9889    7.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   10.4473   10.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   12.1452   10.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285   13.2380    6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271    7.3081    4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096    8.9677    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923    6.1886    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222    7.8319    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 35  1  1  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 40  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 41  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  1  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  6  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1668👍, 0💬