Molecule FYI-1005843

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Molecule Summary:

ID: FYI-1005843
Names:
InChIKey: YEKAADQJGPRWQG-UHFFFAOYSA-N
SMILES: O=C(NCc1ccc(Cl)cc1CO)C3COc2ncccc23

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

Molecule ID: FYI-1005843 Edit

Molecule Structure InChIKey: YEKAADQJGPRWQG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccc(Cl)cc1CO)C3COc2ncccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005843
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    6.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378    7.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    7.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  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  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005843-3D
FYIcenter.com

 37 39  0     1  0  0  0  0  0999 V2000
   -4.4962    3.0043   -0.8921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0596   -0.4426   -1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.4940   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.8977    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -1.8864    0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.7941   -0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -1.3838    0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4968    0.0464    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -1.6839   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -1.5958   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    0.5277   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.1125   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.9153    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.8344   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.2017    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    2.2422    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -0.2800   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    2.6266    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.9852    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.7752    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    0.9067   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    1.5393   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -1.9998    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -2.1256    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.3746   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -2.8276    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -2.6077   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -1.9689    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.5838    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.9630    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.7593   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    3.6530    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.4797    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -1.0635    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.0410    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.3275   -2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -2.2380    3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2536👍, 0💬