Molecule FYI-1006577

A

Molecule Summary:

ID: FYI-1006577
Names:
InChIKey: RWQBIJSDCMGSJV-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)(C)Nc2cnc1cc(Cl)ccc1c2

Received at FYIcenter.com on: 2024-01-03

Molecule ID: FYI-1006577 Edit

Molecule Structure InChIKey: RWQBIJSDCMGSJV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)CCCC(C)(C)Nc2cnc1cc(Cl)ccc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006577
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006577-3D
FYIcenter.com

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.2499    2.1129    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    1.8602    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    1.2096    1.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    1.9209   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.3000   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    0.9184    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    0.0404    2.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -1.3206    2.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226   -2.2290    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036   -1.5350    4.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065   -3.5966    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -2.4104    3.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459   -3.0224    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427   -3.5598    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714   -4.1099    0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -4.1052    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -4.6581   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321   -4.6593   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1973   -5.3541   -2.2933 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   -4.1071    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5562   -3.5563    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1511   -3.5546    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455   -3.0138    2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    2.3475    3.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.2272    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.9587    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.2016    3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    2.7950    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.0118   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    1.2929   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    3.9276    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.8242   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    3.2200   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880    1.8514    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8627    0.4066    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193    0.6003    3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855   -0.1147    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -1.8096    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -1.1638    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -1.4088    5.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -0.5498    5.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624   -2.1269    5.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3690   -3.6001    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424   -5.0873   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767   -4.1025    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592   -3.1211    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   -2.5631    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  2  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
$$$$

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2024-01-15, 2602👍, 0💬