Molecule FYI-1004986

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A

Molecule Summary:

ID: FYI-1004986
Names:
InChIKey: JWZZKOKVBUJMES-NSHDSACASA-N
SMILES: CC(C)NC[C@H](O)c1ccc(O)c(O)c1

Received at FYIcenter.com on: 2023-10-06

Molecule ID: FYI-1004986 Edit

Molecule Structure InChIKey: JWZZKOKVBUJMES-NSHDSACASA-N

Molecule Structure SMILES String: CC(C)NC[C@H](O)c1ccc(O)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004986
FYIcenter.com

 15 15  0  0  1  0  0  0  0  0999 V2000
    7.2745    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   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
    2.4248    2.1000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004986-3D
FYIcenter.com

 32 32  0     1  0  0  0  0  0999 V2000
   -0.9775    0.7588   -1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    1.4885    0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -1.1716    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.5721   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.8367   -0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7555    0.0460    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -0.1847    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.3014   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -1.6543    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690    0.4220    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.1506    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.0258   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    0.6572    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -1.5192   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -0.6777    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    1.8967   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.0771    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.9934   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.1125    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.5549    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -2.1742    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -1.7745   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -2.1862    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    1.4724    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -0.1125    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    0.3745   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    2.1904    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.6936   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.0673   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -2.5591   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    2.3726    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -0.4535    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 2920👍, 0💬