Molecule FYI-1000328

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Molecule Summary:

ID: FYI-1000328
SMILES: C[C@H]1[C@@H]([C@@H](N(N1)CC(=O)NCCc2c[nH]c3c2cccc3)C)I

Received at FYIcenter.com on: 2021-04-05

Molecule ID: FYI-1000328 Edit

Molecule Structure SMILES String: C[C@H]1[C@@H]([C@@H](N(N1)CC(=O)NCCc2c[nH]c3c2cccc3)C)I

Download SDF Download SVG Structure in 2D SDF:

FYI-1000328
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   11.5756    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    2.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0985    3.7306    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  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 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000328-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    3.7437    1.2273    3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.0136    2.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4246    0.4026    1.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2897    0.2260   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6467   -0.1425    0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -0.6476    1.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.9845    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    0.5711    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    0.1963    1.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    0.7097   -0.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    0.3145    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345    0.5304   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    0.1290   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7037    0.9407   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8198    0.1804   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998   -1.1179   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2982   -1.1797   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186   -2.4184   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6523   -3.5420   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9458   -3.4477   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4455   -2.2326   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.8043   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.6764    1.1429 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    1.6404    3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    2.0397    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.9478    3.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -0.7016    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.4646    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    1.1915   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -0.6199    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021    1.8465    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    1.3377   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    0.8534   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3524   -0.7427    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.8911    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3201    1.5869   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965   -0.0382   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6923    1.9898    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6811    0.5152    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098   -2.5065   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -4.4968   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5767   -4.3331   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4521   -2.1646    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.8172   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -0.8348   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.5421   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  1  1  0  0  0  0
  2 27  1  1  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  1  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

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2022-07-26, 1277👍, 0💬