Molecule FYI-1012334

A

Molecule Summary:

ID: FYI-1012334
Names:
InChIKey: VSFHMLNDABAUQD-UHFFFAOYSA-N
SMILES: Nc2ccc(Cc1ccc(NC(=O)OCCCCOCCCCO)cc1)cc2

Received at FYIcenter.com on: 2024-08-28

Molecule ID: FYI-1012334 Edit

Molecule Structure InChIKey: VSFHMLNDABAUQD-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ccc(Cc1ccc(NC(=O)OCCCCOCCCCO)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012334
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4256    7.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    8.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    9.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    6.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   10.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   11.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   10.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   11.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   12.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   13.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   12.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    5.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   13.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   12.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897   13.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769   11.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332   10.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652    9.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8536    6.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083    5.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405    4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4287    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848    1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012334-3D
FYIcenter.com

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.7568    0.1693    2.8630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -0.0253    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.2341    2.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.2604    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.0476    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.0104    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.4088    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.2193   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    3.5278   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    4.0667   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    5.3905   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    6.3533   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    6.2251   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    7.5645   -0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    8.5964   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    9.5099   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   10.2470   -1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   11.2582   -3.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234   10.5830   -4.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   11.4988   -5.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313   10.7272   -6.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634   11.6719   -7.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   10.9341   -9.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   11.8634  -10.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    3.2616    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    1.9450    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.1909    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2170    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.3003    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.0117    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.3616    3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -0.4214    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.6648    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -0.3893   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.8427   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    4.1042   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    5.7393    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    8.1670   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    9.1829    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    8.9336   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   10.2467   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   10.7746   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575    9.5175   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   12.0052   -3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0503   11.7717   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   12.2347   -5.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900   12.0203   -5.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    9.9573   -6.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   10.1889   -6.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   12.4423   -7.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175   12.2114   -7.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635   10.1824   -9.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   10.4334   -9.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0788   12.2807  -10.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    3.6516    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    1.3440    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.3931   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.4489    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 1207👍, 0💬