Molecule FYI-1006566

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A

Molecule Summary:

ID: FYI-1006566
Names:
InChIKey: BBGUKJYGJSGWBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)Nc2cnc1cc(Cl)ccc1c2

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

Molecule ID: FYI-1006566 Edit

Molecule Structure InChIKey: BBGUKJYGJSGWBE-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006566
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    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
   10.9119    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
   10.9119    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006566-3D
FYIcenter.com

 48 49  0  0  1  0  0  0  0  0999 V2000
    4.8227    1.2918    3.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.0590    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -1.2293    3.6557 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -1.3489    5.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.3756    5.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -2.3669    2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -2.4357    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -2.5652    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -3.8579    2.1733 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5660   -5.0900    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963   -3.8044    2.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946   -4.4579    3.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7480   -5.5852    3.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   -6.2754    4.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6809   -5.8558    5.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137   -6.5486    6.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   -6.1511    6.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5888   -7.0378    7.6079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2888   -5.0503    5.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694   -4.3441    4.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2647   -4.7421    4.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029   -4.0630    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    2.1725    3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.1896    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    1.4839    4.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    0.1223    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    0.1391    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726   -0.5391    5.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.2610    5.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -0.5897    4.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.2245    6.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -2.3423    4.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -2.3392    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.3072    3.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -1.5531    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -3.2696    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -1.6903    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -2.5130    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307   -3.8955    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174   -5.1087    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -5.1189    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -6.0247    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548   -2.8613    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656   -6.0059    3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605   -7.4111    6.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963   -4.7394    6.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -3.4820    4.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397   -3.2165    3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  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 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  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 12  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  2  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
$$$$

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2024-01-15, 2092👍, 0💬