Molecule FYI-1013888

A

Molecule Summary:

ID: FYI-1013888
Names:
InChIKey: TUJJJERGCPBWFE-UHFFFAOYSA-O
SMILES: O=C(COc1cccc(O)c1[n+]3c[nH]c(=O)c2CCNCc23)NCCO

Received at FYIcenter.com on: 2025-02-09

Molecule ID: FYI-1013888 Edit

Molecule Structure InChIKey: TUJJJERGCPBWFE-UHFFFAOYSA-O

Molecule Structure SMILES String: O=C(COc1cccc(O)c1[n+]3c[nH]c(=O)c2CCNCc23)NCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1013888
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  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 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013888-3D
FYIcenter.com

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.2992    0.3663   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -0.1037    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.0919   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.2145   -2.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.8630   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -2.1850   -2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -3.2418   -3.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -2.9844   -4.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.6637   -4.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.4674   -5.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -0.5555   -4.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    0.7725   -4.4917 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.1018   -5.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    2.2888   -5.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    3.3574   -5.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    4.4188   -5.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    3.0597   -4.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    4.2142   -4.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    3.9156   -3.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.6164   -4.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    1.5728   -3.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.8086   -4.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -0.9025    1.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.2673    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -2.1819    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -3.3334    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -0.6693   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    1.0553   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -2.4307   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -4.2702   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -3.8270   -4.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.3305   -6.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    0.3931   -5.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    2.4539   -5.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    5.1083   -4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    4.4392   -5.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    3.9106   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    4.6925   -3.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    2.4414   -3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    1.5863   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    0.6122   -4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.1838    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -0.3505    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.7786    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -1.6791    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -2.5135    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -3.0076    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  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 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
$$$$

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