Molecule FYI-1008086

A

Molecule Summary:

ID: FYI-1008086
Names:
InChIKey: BKCBKWAZURLEEH-UHFFFAOYSA-N
SMILES: O=C(O)c2ccc(C(=O)O)c(NC(=O)c1ccco1)c2

Received at FYIcenter.com on: 2024-04-12

Molecule ID: FYI-1008086 Edit

Molecule Structure InChIKey: BKCBKWAZURLEEH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c2ccc(C(=O)O)c(NC(=O)c1ccco1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008086
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    6.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    7.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    7.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   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  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
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008086-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
    3.5198    0.4072    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.1556    0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    3.8631    0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -1.5442   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    2.9020   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -3.0183    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    0.1786    0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    0.3354   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    1.6041   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -0.8002    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.6671   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.7372   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.6016   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.0153    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.8554    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    2.8109   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -1.7807    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -1.8508    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404   -1.0391    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732    0.2866    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -1.8084    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    1.0357    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    2.7108   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329    0.7506   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -2.8561    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.4226    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    1.2152    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    4.6712    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -2.3490   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
$$$$

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