Molecule FYI-1006584

A

Molecule Summary:

ID: FYI-1006584
Names:
InChIKey: USOBSVLDACLIIS-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc([Cl+]C)ccc12

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

Molecule ID: FYI-1006584 Edit

Molecule Structure InChIKey: USOBSVLDACLIIS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)CCCC(C)Nc1ccnc2cc([Cl+]C)ccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1006584
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   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
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 Cl  0  3  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
  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  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
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 13 12  2  0  0  0  0
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 18 17  1  0  0  0  0
 18 13  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 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006584-3D
FYIcenter.com

 52 53  0  0  1  0  0  0  0  0999 V2000
    1.0587   -0.8875    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -0.6519    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -0.8429   -1.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.0455   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.5530   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -0.6537   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.8177   -2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.6395   -2.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.8340   -4.2768 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3484    0.1731   -5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   -0.7840   -4.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895   -1.9401   -4.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -3.2288   -3.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5666   -4.3360   -3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059   -4.2010   -3.9149 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817   -2.9986   -4.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8590   -2.9328   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625   -1.7185   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2177   -1.6600   -4.8185 Cl  0  3  0  0  0  0  0  0  0  0  0  0
   16.9749   -1.6229   -5.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193   -0.5471   -4.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3363   -0.5928   -4.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6907   -1.8290   -4.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0512   -1.4304    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.3422    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.0032   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -0.2671   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    1.8416   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    2.0760   -2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.9295   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -1.4086   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.3617   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    0.0255   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -1.7927   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489   -1.3761   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    0.3838   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -1.8470   -4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    1.2005   -5.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6936   -3.4292   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337   -5.3110   -3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -3.8300   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1809   -1.7975   -6.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4685   -2.4040   -4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3685   -0.6232   -4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8009    0.3374   -4.6594 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 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  2  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
$$$$

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2024-01-15, 1723👍, 0💬