Molecule FYI-1005840

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A

Molecule Summary:

ID: FYI-1005840
Names:
InChIKey: GRDUOGMEQHALMG-UHFFFAOYSA-N
SMILES: O=C(NCc1c(Cl)cccc1CO)C3COc2ncccc23

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

Molecule ID: FYI-1005840 Edit

Molecule Structure InChIKey: GRDUOGMEQHALMG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1c(Cl)cccc1CO)C3COc2ncccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005840
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    6.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    7.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    7.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    4.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    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  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  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-1005840-3D
FYIcenter.com

 37 39  0     1  0  0  0  0  0999 V2000
    1.0757    2.0420   -1.4333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -1.4401   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.5834   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -2.3769    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.9581   -0.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    0.8351   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -1.2423    0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5924    0.0380    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -2.1922    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -1.2787   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.1306    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -0.9425   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    1.2983    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.0242   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.4636    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    2.3407    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.3975   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    2.0618    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    0.4220    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.9294    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.2830   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    1.7951    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -1.4921    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.0185   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.6346    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.6870   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -1.9777   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.7762    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    1.4802    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    3.3491    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    2.8517    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    0.0594    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -2.5161   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -2.1344    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    3.3561   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    2.4847    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -3.3284    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2023-11-23, 2488👍, 0💬