Molecule FYI-1007926

A

Molecule Summary:

ID: FYI-1007926
Names:
InChIKey: RJMIEHBSYVWVIN-UHFFFAOYSA-N
SMILES: CC(C(=O)O)c3ccc(N2Cc1ccccc1C2=O)cc3

Received at FYIcenter.com on: 2024-03-21

Molecule ID: FYI-1007926 Edit

Molecule Structure InChIKey: RJMIEHBSYVWVIN-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C(=O)O)c3ccc(N2Cc1ccccc1C2=O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007926
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1792    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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007926-3D
FYIcenter.com

 36 38  0     1  0  0  0  0  0999 V2000
    1.8608    2.2022    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -0.2160    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -0.9968    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.0613   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.3273   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.9113   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.4633    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.0565   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.0187    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.2932   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.4196   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7527    1.3091   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.0770   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -1.6856   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.4271   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.9589   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.1196    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -1.0472    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    0.3443    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -0.0343   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -0.3377    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.7631   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -2.0029    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    1.4749   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    2.2425    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.0690   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7589   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.4095   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.8539   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    2.1921    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -1.6323    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.8188    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    0.4533   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -1.1183   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    0.2213   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -0.7113    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  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
 20 35  1  0  0  0  0
M  END
$$$$

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2024-04-14, 155👍, 0💬