Molecule FYI-1009753

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Molecule Summary:

ID: FYI-1009753
Names:
InChIKey: OAWUNYPEWRSVCY-UHFFFAOYSA-N
SMILES: CC(=O)NCCc2cc1=CC(O)CC=c1[nH]2

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009753 Edit

Molecule Structure InChIKey: OAWUNYPEWRSVCY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NCCc2cc1=CC(O)CC=c1[nH]2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009753
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
   10.3779    4.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4249    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 C   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009753-3D
FYIcenter.com

 32 33  0  0  1  0  0  0  0  0999 V2000
    0.9383   -3.1507   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -3.3671   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -4.4440   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -2.2455   -0.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -2.2753   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -1.9366   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.0017   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -2.7947   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885   -2.4390   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0260   -2.9340   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -2.4271   -1.2567 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0258   -1.9130   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292   -1.3348   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635   -0.8619   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8536   -1.3896   -2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202   -1.1649   -2.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -4.0826   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -2.3806   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -2.8483    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.3783   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -3.2697   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.5497    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -0.9255   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -2.6098   -2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -3.5423   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0121   -3.7165   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523   -3.2757   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -1.2138    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385   -1.7330   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9069   -0.4602   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -0.0867   -3.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569   -0.5304   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
$$$$

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2024-05-22, 1035👍, 0💬