Molecule FYI-1001958

Home > Molecule

A

Molecule Summary:

ID: FYI-1001958
SMILES: OC(CCCCNC([C@@H]1[C@H](C(N[C@@H](CC2=CC=C(OCC)C=C2)C(O)=O)=O)O1)=O)=O

Received at FYIcenter.com on: 2023-01-06

Molecule ID: FYI-1001958 Edit

Molecule Structure SMILES String: OC(CCCCNC([C@@H]1[C@H](C(N[C@@H](CC2=CC=C(OCC)C=C2)C(O)=O)=O)O1)=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001958
FYIcenter.com

 56 57  0  0  1  0  0  0  0  0999 V2000
    2.8660    7.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    6.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4906    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.6620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4290    0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.8380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5010   -1.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -4.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -5.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -6.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -4.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    5.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    6.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    5.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -3.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -5.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -6.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -6.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -7.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -8.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -7.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -5.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 13 30  2  0  0  0  0
 11 31  1  0  0  0  0
  9 31  1  0  0  0  0
  8 32  2  0  0  0  0
  2 33  2  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
 14 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001958-3D
FYIcenter.com

 56 57  0  0  1  0  0  0  0  0999 V2000
   -7.7284    0.7474    6.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823    0.6398    6.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    1.7560    5.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    1.5916    5.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.7140    5.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.5787    5.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.3438    4.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    1.0347    3.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.1404    2.9726 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2492   -1.1903    3.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3613   -1.3514    5.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -2.6439    5.6284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -2.9976    7.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3748   -4.4460    7.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -4.8277    7.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -6.1754    7.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -6.6512    7.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -5.7887    7.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -6.1906    8.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -7.4204    8.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105   -7.6184    9.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -4.4277    7.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -3.9485    7.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.8732    7.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.8799    6.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -3.5497    8.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -0.3926    5.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.0080    3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    1.6900    2.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -0.2717    7.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204    1.5222    5.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    2.7080    6.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    1.7458    4.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    0.6234    5.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    1.5707    6.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    3.6822    5.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    2.7261    4.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    2.6189    6.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    3.4155    4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.8699    5.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -0.4459    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -2.0914    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -3.4079    4.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -2.2807    7.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -4.6728    8.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -5.1306    6.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -6.8874    6.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -7.7020    7.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -7.4015    9.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -8.2605    8.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -6.9162   10.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -8.6353    9.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052   -7.4379    8.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -3.7414    8.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -2.8943    7.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.2761    6.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 41  1  6  0  0  0
 10 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  6  0  0  0
 11 12  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 44  1  1  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-30, 1983👍, 0💬