Molecule FYI-1006095

A

Molecule Summary:

ID: FYI-1006095
Names:
InChIKey: MOYZEMOPQDTDHA-YQYZCKNZSA-N
SMILES: C1C(CC2C3C(C1N2)O3)OC(=O)C(CO)C4=CC=CC=C4

Received at FYIcenter.com on: 2023-11-26

Molecule ID: FYI-1006095 Edit

Molecule Structure InChIKey: MOYZEMOPQDTDHA-YQYZCKNZSA-N

Molecule Structure SMILES String: C1C(CC2C3C(C1N2)O3)OC(=O)C(CO)C4=CC=CC=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006095
FYIcenter.com

 40 43  0     1  0  0  0  0  0999 V2000
    2.0000   -0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -0.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705   -1.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    1.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -0.9350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6433    0.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3580   -0.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6168    0.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6297   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7529    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188    0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4941    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4259    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1671    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -1.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   -1.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217   -0.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -0.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870   -1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -1.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793   -0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952    1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4310   -2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248    0.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407    2.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6055    2.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  1  1  1  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  1  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006095-3D
FYIcenter.com

 40 43  0     1  0  0  0  0  0999 V2000
   -5.3818   -0.8381   -0.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    0.9562    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.2304   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    3.3045   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.9794    1.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    0.2917   -0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9658   -0.9670   -1.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1078    0.4254    0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1773   -1.5524    0.0345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7624    1.1611    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.0248    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.5168    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    0.5053   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.0527    0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1115    0.0571    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    2.4213   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.8735    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.1121   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -1.7866    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.8011   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -1.7506   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    1.1819   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -1.0405   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    0.8814    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -2.6453    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -1.0207    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    2.2101    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    1.1873    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -1.4234    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -1.4395   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.8811   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.1998    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.3870   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    2.8668    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -0.9108    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    0.8121   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    3.0008   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -2.5267    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603   -0.7779   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -2.4629   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 3734👍, 0💬