Molecule FYI-1005855

A

Molecule Summary:

ID: FYI-1005855
Names:
InChIKey: RHHMBPMWRHDFAV-ZHDDOTHNSA-N
SMILES: CN(Cc1ccccc1)C(=O)c3csc(C2C[C@H](O)[C@@H](CO)O2)n3

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005855 Edit

Molecule Structure InChIKey: RHHMBPMWRHDFAV-ZHDDOTHNSA-N

Molecule Structure SMILES String: CN(Cc1ccccc1)C(=O)c3csc(C2C[C@H](O)[C@@H](CO)O2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005855
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
    7.2383    5.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383    7.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    5.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0880    5.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0880    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257    9.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    6.5463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    5.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    5.6249    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  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  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  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
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  2  0  0  0  0
 24 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005855-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    1.0655   -0.2128    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -0.1006    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.8932   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    0.3790   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -0.0519   -3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -0.3783   -4.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.2996   -4.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.0862   -3.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.4253   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -1.1203    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -2.0658    1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.0539    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -2.1885    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -1.7631    0.7365 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -0.1002    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718    0.9638    0.8207 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2119    2.3815    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    3.1331    1.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3154    3.5057    0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973    2.1047    2.6599 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8564    2.1420    3.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    1.1592    4.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    0.8085    2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    0.1350    0.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.7321   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.4741    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -1.0072   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    1.3670   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    1.7151   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.1084   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.6796   -5.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -0.5273   -5.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    0.1438   -4.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241    0.7516   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -3.2189    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    0.8351   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    2.4361    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    2.7613   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    4.0529    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    2.7290    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7600    2.2034    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005    1.9328    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    3.1194    4.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213    0.2969    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  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 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  1  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  1  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 2971👍, 0💬