Molecule FYI-1006764

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A

Molecule Summary:

ID: FYI-1006764
Names:
InChIKey: LKGCCCMRHKRESI-UHFFFAOYSA-N
SMILES: CC(C)NCC(O)COc1ccc(COCCNC(O)O)cc1

Received at FYIcenter.com on: 2024-01-14

Molecule ID: FYI-1006764 Edit

Molecule Structure InChIKey: LKGCCCMRHKRESI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)NCC(O)COc1ccc(COCCNC(O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006764
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 N   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
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   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
   12.1243    2.8000    0.0000 O   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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   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  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  2  0  0  0  0
 23 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006764-3D
FYIcenter.com

 51 51  0  0  1  0  0  0  0  0999 V2000
    1.1203    4.2095   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    4.1964   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    4.7626   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    2.8160   -2.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.6947   -2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.2340   -2.6592 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2480    0.8535   -3.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    1.0413   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    1.9059   -3.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    1.9091   -4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0958    0.8375   -3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646    0.9528   -4.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    2.1278   -4.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4724    2.2444   -4.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8492    1.2718   -5.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2573    1.2720   -6.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5620    0.2586   -7.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7560    0.4640   -8.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0509    1.7042   -9.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3774    1.7104   -9.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1979    1.8188  -10.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244    3.1943   -4.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598    3.0771   -4.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    5.2233   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    3.5623   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    3.8688   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    4.8331   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    4.0948    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    5.7370   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    4.9114   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    2.4222   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    2.9991   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    3.3455   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    0.5654   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    1.2901   -4.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912   -0.0029   -3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.2854   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288   -0.1029   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129    0.0973   -3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186    2.0785   -3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230    3.2428   -5.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7860    0.9875   -5.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    2.2775   -6.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3167   -0.7435   -6.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6344    0.2516   -7.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805    0.5214   -8.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8690    2.5804   -8.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8588    2.3085   -8.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662    0.8873  -10.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5049    4.1172   -5.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    3.9086   -4.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2648👍, 0💬