Molecule FYI-1005937

A

Molecule Summary:

ID: FYI-1005937
Names:
InChIKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
SMILES: Cc3ncc4CN=C(c1ccccc1F)c2cc(Cl)ccc2n34

Received at FYIcenter.com on: 2023-11-22

Molecule ID: FYI-1005937 Edit

Molecule Structure InChIKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ncc4CN=C(c1ccccc1F)c2cc(Cl)ccc2n34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005937
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.4866    9.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    8.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    9.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    8.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    7.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    6.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338    6.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    7.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    4.2103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    4.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  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 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005937-3D
FYIcenter.com

 36 39  0     0  0  0  0  0  0999 V2000
   -0.5811   -4.5922    0.9239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.1092    1.3591 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.5305   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    1.7060    0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    1.9713   -0.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.6714    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.7289    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.6715    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.8921    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    0.5567    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.7317   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.5974    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.8924   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -1.8974    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.4720   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.2466   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -3.1001    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -3.1023    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.2654    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.4009   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.1844   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.4818   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    0.3109   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.2100    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    2.9047    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    3.6359    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -1.9754   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.9213    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011   -0.8850   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.8456   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.2936   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -4.0317    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.0020   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    1.8021    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.1547   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533    0.2496   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
$$$$

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2023-11-25, 2288👍, 0💬