Molecule FYI-1013558

A

Molecule Summary:

ID: FYI-1013558
Names:
InChIKey: OMJHYGQXULQISO-CABCVRRESA-N
SMILES: COc2ccc(C[C@@H](C)N[C@@H](C)c1ccccc1)cc2

Received at FYIcenter.com on: 2025-01-08

Molecule ID: FYI-1013558 Edit

Molecule Structure InChIKey: OMJHYGQXULQISO-CABCVRRESA-N

Molecule Structure SMILES String: COc2ccc(C[C@@H](C)N[C@@H](C)c1ccccc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013558
FYIcenter.com

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.4788   12.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   10.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    9.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    8.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    7.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    5.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    4.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    3.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    9.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   10.6246    0.0000 C   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
  9  8  1  0  0  0  0
  8 10  1  6  0  0  0
 11 10  1  6  0  0  0
 12 11  1  0  0  0  0
 13 11  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  2  0  0  0  0
 20  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013558-3D
FYIcenter.com

 43 44  0     1  0  0  0  0  0999 V2000
    5.2939   -1.0009    0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    1.8353   -0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.6292    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9251    1.3175    0.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5319    1.6183   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    2.7308    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.1860    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.9201   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.0398   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.6420    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -0.4476   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -0.9527    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -0.8026   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    0.9966    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.0931   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -2.3362    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -2.1862   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -0.3710    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -2.9528   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -2.4004    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.6595    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.5417    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.6395   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    1.1026   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    2.8277   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.7226    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    2.5932    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.7455    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    3.1198    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477    1.6790    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    1.8765   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    2.7087    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -1.0208   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.4848    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -0.2329   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.5644    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -2.1566   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -2.9332    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -2.6663   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -4.0299   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -2.7367    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -2.6096   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -2.9633    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 767👍, 0💬